7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate

C33H24Cl2N2O4 — CID 159549627

IUPAC7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12.O=C(O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12.[H][2H]
InChIInChI=1S/C17H12ClNO2.C16H10ClNO2.H2/c1-21-17(20)14-10-15(11-5-3-2-4-6-11)19-16-9-12(18)7-8-13(14)16;17-11-6-7-12-13(16(19)20)9-14(18-15(12)8-11)10-4-2-1-3-5-10;/h2-10H,1H3;1-9H,(H,19,20);1H/i;;1+1
InChIKeyMFFNRIWBMDINSO-FCHARDOESA-N
MW584.48 g/mol
LogP8.84
Rot. Bonds4

About 7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate

7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate (PubChem CID 159549627) has the molecular formula C33H24Cl2N2O4 and a molecular weight of 584.48 g/mol. Its IUPAC name is 7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate
PubChem CID159549627
Molecular FormulaC33H24Cl2N2O4
Molecular Weight584.48 g/mol
Exact Mass583.12
IUPAC Name7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12.O=C(O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12.[H][2H]
InChIInChI=1S/C17H12ClNO2.C16H10ClNO2.H2/c1-21-17(20)14-10-15(11-5-3-2-4-6-11)19-16-9-12(18)7-8-13(14)16;17-11-6-7-12-13(16(19)20)9-14(18-15(12)8-11)10-4-2-1-3-5-10;/h2-10H,1H3;1-9H,(H,19,20);1H/i;;1+1
InChIKeyMFFNRIWBMDINSO-FCHARDOESA-N
XLogP8.84
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromophenyl)-7-chloroquinoline-4-carboxylic acid
CID 63462811
N-(4-chlorophenyl)-7-methoxy-2-phenylquinoline-4-carboxamide
CID 164619676
methyl 7-chloro-2-(methylamino)quinoline-4-carboxylate
CID 84634022
7-chloro-2-(2-methylphenyl)quinoline-4-carboxylic acid
CID 63462482
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
2-(4-chlorophenyl)-6,7-dimethoxyquinoline-4-carboxylic acid
CID 18073642
methyl 4-chloro-6-phenylpyridine-2-carboxylate
CID 12784958
7-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 4504347
methyl 2-(4-propylphenyl)quinoline-4-carboxylate
CID 841962

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate?
The IUPAC name of 7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate (CID 159549627) is 7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for 7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate?
The canonical SMILES for 7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate is COC(=O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12.O=C(O)c1cc(-c2ccccc2)nc2cc(Cl)ccc12.[H][2H].
What is the InChIKey of 7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate?
The InChIKey is MFFNRIWBMDINSO-FCHARDOESA-N. The full InChI is InChI=1S/C17H12ClNO2.C16H10ClNO2.H2/c1-21-17(20)14-10-15(11-5-3-2-4-6-11)19-16-9-12(18)7-8-13(14)16;17-11-6-7-12-13(16(19)20)9-14(18-15(12)8-11)10-4-2-1-3-5-10;/h2-10H,1H3;1-9H,(H,19,20);1H/i;;1+1.
What are the key properties of 7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate?
7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate has a molecular weight of 584.48 g/mol, XLogP of 8.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-phenylquinoline-4-carboxylic acid;deuterium monohydride;methyl 7-chloro-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 159549627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).