ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate

C35H30ClNO3 — CID 141005549

IUPACethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate
SMILESCCOC(=O)c1c(-c2ccccc2)c(N)c(-c2ccc(OC)cc2)c(-c2ccc(C)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C35H30ClNO3/c1-4-40-35(38)33-30(25-14-18-27(36)19-15-25)29(24-12-10-22(2)11-13-24)31(26-16-20-28(39-3)21-17-26)34(37)32(33)23-8-6-5-7-9-23/h5-21H,4,37H2,1-3H3
InChIKeyQRAVYRIXUNFPGN-UHFFFAOYSA-N
MW548.08 g/mol
LogP9.08
Rot. Bonds7

About ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate

ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate (PubChem CID 141005549) has the molecular formula C35H30ClNO3 and a molecular weight of 548.08 g/mol. Its IUPAC name is ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate
PubChem CID141005549
Molecular FormulaC35H30ClNO3
Molecular Weight548.08 g/mol
Exact Mass547.19
IUPAC Nameethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate
SMILESCCOC(=O)c1c(-c2ccccc2)c(N)c(-c2ccc(OC)cc2)c(-c2ccc(C)cc2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C35H30ClNO3/c1-4-40-35(38)33-30(25-14-18-27(36)19-15-25)29(24-12-10-22(2)11-13-24)31(26-16-20-28(39-3)21-17-26)34(37)32(33)23-8-6-5-7-9-23/h5-21H,4,37H2,1-3H3
InChIKeyQRAVYRIXUNFPGN-UHFFFAOYSA-N
XLogP9.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate?
The IUPAC name of ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate (CID 141005549) is ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate.
What is the SMILES notation for ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate?
The canonical SMILES for ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate is CCOC(=O)c1c(-c2ccccc2)c(N)c(-c2ccc(OC)cc2)c(-c2ccc(C)cc2)c1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate?
The InChIKey is QRAVYRIXUNFPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClNO3/c1-4-40-35(38)33-30(25-14-18-27(36)19-15-25)29(24-12-10-22(2)11-13-24)31(26-16-20-28(39-3)21-17-26)34(37)32(33)23-8-6-5-7-9-23/h5-21H,4,37H2,1-3H3.
What are the key properties of ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate?
ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate has a molecular weight of 548.08 g/mol, XLogP of 9.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate is sourced from PubChem (CID 141005549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).