4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid

C29H19ClN2O3 — CID 6479608

IUPAC4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(/C=C/c4ccc5ccc(Cl)cc5n4)cccc3c2)cc1
InChIInChI=1S/C29H19ClN2O3/c30-23-11-8-19-10-13-24(31-27(19)17-23)12-9-18-2-1-3-22-16-25(14-15-26(18)22)32-28(33)20-4-6-21(7-5-20)29(34)35/h1-17H,(H,32,33)(H,34,35)/b12-9+
InChIKeyUMXMZMCABWCYMJ-FMIVXFBMSA-N
MW478.94 g/mol
LogP7.16
Rot. Bonds5

About 4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid

4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid (PubChem CID 6479608) has the molecular formula C29H19ClN2O3 and a molecular weight of 478.94 g/mol. Its IUPAC name is 4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid
PubChem CID6479608
Molecular FormulaC29H19ClN2O3
Molecular Weight478.94 g/mol
Exact Mass478.11
IUPAC Name4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccc3c(/C=C/c4ccc5ccc(Cl)cc5n4)cccc3c2)cc1
InChIInChI=1S/C29H19ClN2O3/c30-23-11-8-19-10-13-24(31-27(19)17-23)12-9-18-2-1-3-22-16-25(14-15-26(18)22)32-28(33)20-4-6-21(7-5-20)29(34)35/h1-17H,(H,32,33)(H,34,35)/b12-9+
InChIKeyUMXMZMCABWCYMJ-FMIVXFBMSA-N
XLogP7.16
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.94
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[5-[(E)-2-(7-chloro-2-quinolyl)vinyl]-2-naphthyl]amino]methyl]benzoic acid
CID 6479609
S 8660
CID 130331
7-Chloro-8-methyl-2-phenylquinoline-4-carboxylic acid
CID 237084
4-[5-(4-chloro-8-propan-2-ylquinolin-2-yl)-1H-pyrrol-2-yl]benzoic acid
CID 22985569
3-[[6-(3-Chlorophenyl)-3-methyl-pyridine-2-carbonyl]amino]-2,4-dimethyl-benzoic acid
CID 118174960
3-[[2-[3-(Hydroxymethyl)phenyl]quinoline-4-carbonyl]amino]-2,4-dimethylbenzoic acid
CID 118191085
US10189788, Example 59
CID 118948280
2-[4-(Acetylamino)phenyl]-7-methylquinoline-4-carboxylic acid
CID 2731705
2-(4-(Acetylamino)phenyl)benzo[g]quinoline-4-carboxylic acid
CID 282670
3-{[2-(3-Chlorophenyl)-4-quinolyl]carbonylamino}benzoic acid
CID 1261932
3-{[2-(2,5-Dimethylphenyl)-4-quinolyl]carbonylamino}benzoic acid
CID 2220775
5-[(E)-2-(2-quinolyl)vinyl]naphthalene-2-carboxylic acid
CID 6479598

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid (CID 6479608) is 4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid is O=C(O)c1ccc(C(=O)Nc2ccc3c(/C=C/c4ccc5ccc(Cl)cc5n4)cccc3c2)cc1.
What is the InChIKey of 4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid?
The InChIKey is UMXMZMCABWCYMJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H19ClN2O3/c30-23-11-8-19-10-13-24(31-27(19)17-23)12-9-18-2-1-3-22-16-25(14-15-26(18)22)32-28(33)20-4-6-21(7-5-20)29(34)35/h1-17H,(H,32,33)(H,34,35)/b12-9+.
What are the key properties of 4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid?
4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid has a molecular weight of 478.94 g/mol, XLogP of 7.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 6479608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).