2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid

C28H21ClN2O5 — CID 70152351

IUPAC2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
SMILESO=C(O)C(=Cc1cnc2ccccc2c1)NC(=O)c1ccc(C(O)C=Cc2cccc(O)c2)cc1Cl
InChIInChI=1S/C28H21ClN2O5/c29-23-15-20(26(33)11-8-17-4-3-6-21(32)13-17)9-10-22(23)27(34)31-25(28(35)36)14-18-12-19-5-1-2-7-24(19)30-16-18/h1-16,26,32-33H,(H,31,34)(H,35,36)
InChIKeyLMVPBCGSJKAPGI-UHFFFAOYSA-N
MW500.94 g/mol
LogP5.20
Rot. Bonds7

About 2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid

2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid (PubChem CID 70152351) has the molecular formula C28H21ClN2O5 and a molecular weight of 500.94 g/mol. Its IUPAC name is 2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
PubChem CID70152351
Molecular FormulaC28H21ClN2O5
Molecular Weight500.94 g/mol
Exact Mass500.11
IUPAC Name2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
SMILESO=C(O)C(=Cc1cnc2ccccc2c1)NC(=O)c1ccc(C(O)C=Cc2cccc(O)c2)cc1Cl
InChIInChI=1S/C28H21ClN2O5/c29-23-15-20(26(33)11-8-17-4-3-6-21(32)13-17)9-10-22(23)27(34)31-25(28(35)36)14-18-12-19-5-1-2-7-24(19)30-16-18/h1-16,26,32-33H,(H,31,34)(H,35,36)
InChIKeyLMVPBCGSJKAPGI-UHFFFAOYSA-N
XLogP5.20
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.94
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid?
The IUPAC name of 2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid (CID 70152351) is 2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid.
What is the SMILES notation for 2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid?
The canonical SMILES for 2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid is O=C(O)C(=Cc1cnc2ccccc2c1)NC(=O)c1ccc(C(O)C=Cc2cccc(O)c2)cc1Cl.
What is the InChIKey of 2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid?
The InChIKey is LMVPBCGSJKAPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O5/c29-23-15-20(26(33)11-8-17-4-3-6-21(32)13-17)9-10-22(23)27(34)31-25(28(35)36)14-18-12-19-5-1-2-7-24(19)30-16-18/h1-16,26,32-33H,(H,31,34)(H,35,36).
What are the key properties of 2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid?
2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid has a molecular weight of 500.94 g/mol, XLogP of 5.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid is sourced from PubChem (CID 70152351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).