[3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate

C48H46O11 — CID 148716568

IUPAC[3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)OCC(CCOc1ccc2c(c1)CCc1cc(/C=C/C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)C(=C)C)cc4)cc3C)ccc1-2)COC(=O)C(=C)C
InChIInChI=1S/C48H46O11/c1-29(2)45(50)55-27-34(28-56-46(51)30(3)4)22-23-54-39-16-19-42-37(26-39)11-10-36-25-33(8-18-41(36)42)9-21-44(49)59-43-20-17-40(24-32(43)7)58-48(53)35-12-14-38(15-13-35)57-47(52)31(5)6/h8-9,12-21,24-26,34H,1,3,5,10-11,22-23,27-28H2,2,4,6-7H3/b21-9+
InChIKeyNYFQGMZVUJFDJM-ZVBGSRNCSA-N
MW798.88 g/mol
LogP8.70
Rot. Bonds17

About [3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate

[3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate (PubChem CID 148716568) has the molecular formula C48H46O11 and a molecular weight of 798.88 g/mol. Its IUPAC name is [3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate.

Molecular Properties

Compound Name[3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
PubChem CID148716568
Molecular FormulaC48H46O11
Molecular Weight798.88 g/mol
Exact Mass798.30
IUPAC Name[3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
SMILESC=C(C)C(=O)OCC(CCOc1ccc2c(c1)CCc1cc(/C=C/C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)C(=C)C)cc4)cc3C)ccc1-2)COC(=O)C(=C)C
InChIInChI=1S/C48H46O11/c1-29(2)45(50)55-27-34(28-56-46(51)30(3)4)22-23-54-39-16-19-42-37(26-39)11-10-36-25-33(8-18-41(36)42)9-21-44(49)59-43-20-17-40(24-32(43)7)58-48(53)35-12-14-38(15-13-35)57-47(52)31(5)6/h8-9,12-21,24-26,34H,1,3,5,10-11,22-23,27-28H2,2,4,6-7H3/b21-9+
InChIKeyNYFQGMZVUJFDJM-ZVBGSRNCSA-N
XLogP8.70
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.88
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 129281761
[3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate
CID 154620091
[4-[(E)-3-[4-[4-[3-cyclopropyl-4-(6-formyloxyhexoxy)phenyl]phenyl]phenyl]prop-2-enoyl]oxy-3-methylphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 167105695
[2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid
CID 160765061
[8-[4-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]phenoxy]-2-(2-methylprop-2-enoyloxymethyl)octyl] 2-methylprop-2-enoate
CID 101395178
[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 101373256
[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
[4-[3-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]prop-2-enoyloxy]phenyl] 2-methylprop-2-enoate
CID 123192484
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
4-O-methyl 1-O-[2-methyl-4-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]benzoyl]oxyphenyl] 2-methylidenebutanedioate
CID 154625022

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The IUPAC name of [3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate (CID 148716568) is [3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate.
What is the SMILES notation for [3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The canonical SMILES for [3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate is C=C(C)C(=O)OCC(CCOc1ccc2c(c1)CCc1cc(/C=C/C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)C(=C)C)cc4)cc3C)ccc1-2)COC(=O)C(=C)C.
What is the InChIKey of [3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
The InChIKey is NYFQGMZVUJFDJM-ZVBGSRNCSA-N. The full InChI is InChI=1S/C48H46O11/c1-29(2)45(50)55-27-34(28-56-46(51)30(3)4)22-23-54-39-16-19-42-37(26-39)11-10-36-25-33(8-18-41(36)42)9-21-44(49)59-43-20-17-40(24-32(43)7)58-48(53)35-12-14-38(15-13-35)57-47(52)31(5)6/h8-9,12-21,24-26,34H,1,3,5,10-11,22-23,27-28H2,2,4,6-7H3/b21-9+.
What are the key properties of [3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate?
[3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate has a molecular weight of 798.88 g/mol, XLogP of 8.70, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(E)-3-[7-[4-(2-methylprop-2-enoyloxy)-3-(2-methylprop-2-enoyloxymethyl)butoxy]-9,10-dihydrophenanthren-2-yl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate is sourced from PubChem (CID 148716568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).