2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid

C27H25FN2O7 — CID 6355592

IUPAC2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid
SMILESCOc1cc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H25FN2O7/c1-35-21-14-18(15-22(36-2)24(21)37-3)25(31)29-20(13-16-9-11-19(28)12-10-16)26(32)30-23(27(33)34)17-7-5-4-6-8-17/h4-15,23H,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b20-13+
InChIKeyGMPAFQSTFARHFP-DEDYPNTBSA-N
MW508.50 g/mol
LogP3.56
Rot. Bonds10

About 2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid

2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid (PubChem CID 6355592) has the molecular formula C27H25FN2O7 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid
PubChem CID6355592
Molecular FormulaC27H25FN2O7
Molecular Weight508.50 g/mol
Exact Mass508.16
IUPAC Name2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid
SMILESCOc1cc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H25FN2O7/c1-35-21-14-18(15-22(36-2)24(21)37-3)25(31)29-20(13-16-9-11-19(28)12-10-16)26(32)30-23(27(33)34)17-7-5-4-6-8-17/h4-15,23H,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b20-13+
InChIKeyGMPAFQSTFARHFP-DEDYPNTBSA-N
XLogP3.56
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid (CID 6355592) is 2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid is COc1cc(C(=O)N/C(=C/c2ccc(F)cc2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid?
The InChIKey is GMPAFQSTFARHFP-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H25FN2O7/c1-35-21-14-18(15-22(36-2)24(21)37-3)25(31)29-20(13-16-9-11-19(28)12-10-16)26(32)30-23(27(33)34)17-7-5-4-6-8-17/h4-15,23H,1-3H3,(H,29,31)(H,30,32)(H,33,34)/b20-13+.
What are the key properties of 2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid?
2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid has a molecular weight of 508.50 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]prop-2-enoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 6355592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).