2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid

C28H23N3O5 — CID 70028015

IUPAC2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
SMILESCc1cc(C(=O)NCc2cccc(O)c2)ccc1C(=O)NC(=Cc1cnc2ccccc2c1)C(=O)O
InChIInChI=1S/C28H23N3O5/c1-17-11-21(26(33)30-15-18-5-4-7-22(32)13-18)9-10-23(17)27(34)31-25(28(35)36)14-19-12-20-6-2-3-8-24(20)29-16-19/h2-14,16,32H,15H2,1H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyKZOJROVNXKLKRW-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.03
Rot. Bonds7

About 2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid

2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid (PubChem CID 70028015) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is 2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid.

Molecular Properties

Compound Name2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
PubChem CID70028015
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
SMILESCc1cc(C(=O)NCc2cccc(O)c2)ccc1C(=O)NC(=Cc1cnc2ccccc2c1)C(=O)O
InChIInChI=1S/C28H23N3O5/c1-17-11-21(26(33)30-15-18-5-4-7-22(32)13-18)9-10-23(17)27(34)31-25(28(35)36)14-19-12-20-6-2-3-8-24(20)29-16-19/h2-14,16,32H,15H2,1H3,(H,30,33)(H,31,34)(H,35,36)
InChIKeyKZOJROVNXKLKRW-UHFFFAOYSA-N
XLogP4.03
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.03
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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Related Compounds

(Z)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 23560661
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-phenylprop-2-enoic acid
CID 70030223
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-naphthalen-1-ylprop-2-enoic acid
CID 59038435
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid
CID 23560608
2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 70028328
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 23560605
3-hydroxy-N-(quinolin-3-ylmethyl)benzamide
CID 110472397
methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate
CID 70027299
2-[[2-chloro-4-[1-hydroxy-3-(3-hydroxyphenyl)prop-2-enyl]benzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 70152351
methyl (Z)-2-[[2-chloro-4-(1H-indol-6-ylmethylcarbamoyl)benzoyl]amino]-3-quinolin-3-ylprop-2-enoate
CID 70028702
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 59038374
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid
CID 70033848

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid?
The IUPAC name of 2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid (CID 70028015) is 2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid.
What is the SMILES notation for 2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid?
The canonical SMILES for 2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid is Cc1cc(C(=O)NCc2cccc(O)c2)ccc1C(=O)NC(=Cc1cnc2ccccc2c1)C(=O)O.
What is the InChIKey of 2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid?
The InChIKey is KZOJROVNXKLKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-17-11-21(26(33)30-15-18-5-4-7-22(32)13-18)9-10-23(17)27(34)31-25(28(35)36)14-19-12-20-6-2-3-8-24(20)29-16-19/h2-14,16,32H,15H2,1H3,(H,30,33)(H,31,34)(H,35,36).
What are the key properties of 2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid?
2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid has a molecular weight of 481.51 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid is sourced from PubChem (CID 70028015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).