[4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate

C36H29NO4 — CID 88566482

IUPAC[4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(OC(=O)C(=C)C)cc2)c2ccc(C)c3c4c(ccc23)C=C=C=C4CC)cc1
InChIInChI=1S/C36H29NO4/c1-6-25-9-8-10-26-12-21-31-32(22-11-24(5)34(31)35(25)26)37(27-13-17-29(18-14-27)40-33(38)7-2)28-15-19-30(20-16-28)41-36(39)23(3)4/h7,10-22H,2-3,6H2,1,4-5H3
InChIKeyNDUAZUGBHFULJT-UHFFFAOYSA-N
MW539.63 g/mol
LogP8.77
Rot. Bonds8

About [4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate

[4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate (PubChem CID 88566482) has the molecular formula C36H29NO4 and a molecular weight of 539.63 g/mol. Its IUPAC name is [4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate
PubChem CID88566482
Molecular FormulaC36H29NO4
Molecular Weight539.63 g/mol
Exact Mass539.21
IUPAC Name[4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate
SMILESC=CC(=O)Oc1ccc(N(c2ccc(OC(=O)C(=C)C)cc2)c2ccc(C)c3c4c(ccc23)C=C=C=C4CC)cc1
InChIInChI=1S/C36H29NO4/c1-6-25-9-8-10-26-12-21-31-32(22-11-24(5)34(31)35(25)26)37(27-13-17-29(18-14-27)40-33(38)7-2)28-15-19-30(20-16-28)41-36(39)23(3)4/h7,10-22H,2-3,6H2,1,4-5H3
InChIKeyNDUAZUGBHFULJT-UHFFFAOYSA-N
XLogP8.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 58.77
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-[N-(4-ethyl-5-methylphenanthren-1-yl)-4-(4-methylphenyl)anilino]phenyl]phenyl] prop-2-enoate
CID 89212965
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl] prop-2-enoate;[3-[4-(N-phenylanilino)phenyl]phenyl] prop-2-enoate
CID 157164623
phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
[4-(4-methyl-N-[4-(prop-2-enoyloxymethyl)phenyl]anilino)phenyl] 2-methylprop-2-enoate
CID 59832655
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[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-[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl]phenyl] prop-2-enoate
CID 22089914
[4-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenoxy]phenyl] 2-methylprop-2-enoate
CID 58800614
[4-[2-[2-methyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605386
[4-(4-phenyl-N-(4-prop-2-enoyloxyphenyl)anilino)phenyl] propanoate
CID 59745963

Frequently Asked Questions

What is the IUPAC name of [4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate (CID 88566482) is [4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate is C=CC(=O)Oc1ccc(N(c2ccc(OC(=O)C(=C)C)cc2)c2ccc(C)c3c4c(ccc23)C=C=C=C4CC)cc1.
What is the InChIKey of [4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate?
The InChIKey is NDUAZUGBHFULJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO4/c1-6-25-9-8-10-26-12-21-31-32(22-11-24(5)34(31)35(25)26)37(27-13-17-29(18-14-27)40-33(38)7-2)28-15-19-30(20-16-28)41-36(39)23(3)4/h7,10-22H,2-3,6H2,1,4-5H3.
What are the key properties of [4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate?
[4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate has a molecular weight of 539.63 g/mol, XLogP of 8.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-(5-ethyl-4-methylphenanthren-1-yl)-4-prop-2-enoyloxyanilino)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88566482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).