[4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate

C42H35NO4 — CID 88990249

IUPAC[4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(OC(=O)C(C)C)cc3)c3ccc4ccc5c6c4c3CC=C6CC=C5)cc2)cc1
InChIInChI=1S/C42H35NO4/c1-26(2)41(44)46-35-20-12-29(13-21-35)28-10-16-33(17-11-28)43(34-18-22-36(23-19-34)47-42(45)27(3)4)38-25-15-32-9-8-30-6-5-7-31-14-24-37(38)40(32)39(30)31/h5-6,8-23,25,27H,1,7,24H2,2-4H3
InChIKeyDDOJJRSVSAXBJP-UHFFFAOYSA-N
MW617.75 g/mol
LogP10.38
Rot. Bonds8

About [4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate

[4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate (PubChem CID 88990249) has the molecular formula C42H35NO4 and a molecular weight of 617.75 g/mol. Its IUPAC name is [4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate
PubChem CID88990249
Molecular FormulaC42H35NO4
Molecular Weight617.75 g/mol
Exact Mass617.26
IUPAC Name[4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(OC(=O)C(C)C)cc3)c3ccc4ccc5c6c4c3CC=C6CC=C5)cc2)cc1
InChIInChI=1S/C42H35NO4/c1-26(2)41(44)46-35-20-12-29(13-21-35)28-10-16-33(17-11-28)43(34-18-22-36(23-19-34)47-42(45)27(3)4)38-25-15-32-9-8-30-6-5-7-31-14-24-37(38)40(32)39(30)31/h5-6,8-23,25,27H,1,7,24H2,2-4H3
InChIKeyDDOJJRSVSAXBJP-UHFFFAOYSA-N
XLogP10.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate
CID 148930782
[4-[4-[N-[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl] 2-methylprop-2-enoate
CID 58520075
[4-[N-(10,10c-dihydropyren-1-yl)-4-(2-methylprop-2-enoyloxy)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 89228398
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
CID 126555024
[6-[N-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]naphthalen-2-yl] 2-methylprop-2-enoate
CID 58520173
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
[4-[4-(4-methyl-N-[4-[5-[4-(4-methyl-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]phenyl]anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58520185
N-[4-[2-[4-[4-[2-[4-[N-(4,6-dihydropyren-1-yl)-4-methylanilino]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)pyren-1-amine
CID 89375249
[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate
CID 58701296
[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate
CID 58800614
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422

Frequently Asked Questions

What is the IUPAC name of [4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate (CID 88990249) is [4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(OC(=O)C(C)C)cc3)c3ccc4ccc5c6c4c3CC=C6CC=C5)cc2)cc1.
What is the InChIKey of [4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate?
The InChIKey is DDOJJRSVSAXBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35NO4/c1-26(2)41(44)46-35-20-12-29(13-21-35)28-10-16-33(17-11-28)43(34-18-22-36(23-19-34)47-42(45)27(3)4)38-25-15-32-9-8-30-6-5-7-31-14-24-37(38)40(32)39(30)31/h5-6,8-23,25,27H,1,7,24H2,2-4H3.
What are the key properties of [4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate?
[4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate has a molecular weight of 617.75 g/mol, XLogP of 10.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(8,10-dihydropyren-1-yl)-4-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl] 2-methylpropanoate is sourced from PubChem (CID 88990249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).