[4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate

C62H54O16 — CID 161197978

IUPAC[4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc2ccc3cc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)cc3c2cc1OC(=O)C(=C)C.C=C(C)C(=O)Oc1ccc(-c2ccc3cc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)cc3c2)cc1OC(=O)C(=C)C
InChIInChI=1S/C32H28O8.C30H26O8/c1-17(2)29(33)37-25-12-11-22(14-26(25)38-30(34)18(3)4)21-9-10-23-15-27(39-31(35)19(5)6)28(16-24(23)13-21)40-32(36)20(7)8;1-15(2)27(31)35-23-11-19-9-10-20-12-24(36-28(32)16(3)4)26(38-30(34)18(7)8)14-22(20)21(19)13-25(23)37-29(33)17(5)6/h9-16H,1,3,5,7H2,2,4,6,8H3;9-14H,1,3,5,7H2,2,4,6,8H3
InChIKeyUUPHHXFMWWVHQR-UHFFFAOYSA-N
MW1055.10 g/mol
LogP12.35
Rot. Bonds17

About [4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate

[4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate (PubChem CID 161197978) has the molecular formula C62H54O16 and a molecular weight of 1055.10 g/mol. Its IUPAC name is [4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate
PubChem CID161197978
Molecular FormulaC62H54O16
Molecular Weight1055.10 g/mol
Exact Mass1054.34
IUPAC Name[4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc2ccc3cc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)cc3c2cc1OC(=O)C(=C)C.C=C(C)C(=O)Oc1ccc(-c2ccc3cc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)cc3c2)cc1OC(=O)C(=C)C
InChIInChI=1S/C32H28O8.C30H26O8/c1-17(2)29(33)37-25-12-11-22(14-26(25)38-30(34)18(3)4)21-9-10-23-15-27(39-31(35)19(5)6)28(16-24(23)13-21)40-32(36)20(7)8;1-15(2)27(31)35-23-11-19-9-10-20-12-24(36-28(32)16(3)4)26(38-30(34)18(7)8)14-22(20)21(19)13-25(23)37-29(33)17(5)6/h9-16H,1,3,5,7H2,2,4,6,8H3;9-14H,1,3,5,7H2,2,4,6,8H3
InChIKeyUUPHHXFMWWVHQR-UHFFFAOYSA-N
XLogP12.35
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.10
LogP ≤ 512.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[4-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138462468
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate
CID 118907637
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate
CID 148983467
[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate
CID 118907630
[2-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-5-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-[(E)-2-methylbut-2-enoyl]oxyphenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907394
[(Z)-2-[2-(2-methylprop-2-enoyloxy)-4-[7-(2-methylprop-2-enoyloxy)-6-[(Z)-2-(2-methylprop-2-enoyloxy)ethenoxy]naphthalen-2-yl]phenoxy]ethenyl] 2-methylpropanoate
CID 163750440
[4-[3-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
CID 138462496
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
CID 129142995
[1-[2-(2-methylprop-2-enoyloxy)naphthalen-1-yl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58341857
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
CID 130281135

Frequently Asked Questions

What is the IUPAC name of [4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate (CID 161197978) is [4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc2ccc3cc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)cc3c2cc1OC(=O)C(=C)C.C=C(C)C(=O)Oc1ccc(-c2ccc3cc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)cc3c2)cc1OC(=O)C(=C)C.
What is the InChIKey of [4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate?
The InChIKey is UUPHHXFMWWVHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O8.C30H26O8/c1-17(2)29(33)37-25-12-11-22(14-26(25)38-30(34)18(3)4)21-9-10-23-15-27(39-31(35)19(5)6)28(16-24(23)13-21)40-32(36)20(7)8;1-15(2)27(31)35-23-11-19-9-10-20-12-24(36-28(32)16(3)4)26(38-30(34)18(7)8)14-22(20)21(19)13-25(23)37-29(33)17(5)6/h9-16H,1,3,5,7H2,2,4,6,8H3;9-14H,1,3,5,7H2,2,4,6,8H3.
What are the key properties of [4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate?
[4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate has a molecular weight of 1055.10 g/mol, XLogP of 12.35, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 161197978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).