2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid

C17H13Cl2NO3 — CID 157035695

IUPAC2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1c(Cl)cc(C(=O)N2CC(c3ccccc3)C2)cc1Cl
InChIInChI=1S/C17H13Cl2NO3/c18-13-6-11(7-14(19)15(13)17(22)23)16(21)20-8-12(9-20)10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H,22,23)
InChIKeyGEXMQLXNFWVNQE-UHFFFAOYSA-N
MW350.20 g/mol
LogP3.93
Rot. Bonds3

About 2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid

2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid (PubChem CID 157035695) has the molecular formula C17H13Cl2NO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is 2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid
PubChem CID157035695
Molecular FormulaC17H13Cl2NO3
Molecular Weight350.20 g/mol
Exact Mass349.03
IUPAC Name2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1c(Cl)cc(C(=O)N2CC(c3ccccc3)C2)cc1Cl
InChIInChI=1S/C17H13Cl2NO3/c18-13-6-11(7-14(19)15(13)17(22)23)16(21)20-8-12(9-20)10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H,22,23)
InChIKeyGEXMQLXNFWVNQE-UHFFFAOYSA-N
XLogP3.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3,5-dichloro-4-methylphenyl)-(3-pyridin-3-ylazetidin-1-yl)methanone
CID 72913685
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
3-chloro-5-(4-phenylazepane-1-carbonyl)-1H-pyridin-2-one
CID 77081700
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-chloro-4-methylphenyl)methanone;hydrochloride
CID 120749127
2-chloro-5-(3-phenylazetidin-1-yl)benzoic acid
CID 79695040
(4-chloro-3-nitrophenyl)-(3-phenylazepan-1-yl)methanone
CID 90608463
(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
CID 121130881
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 167265945
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211
(4-amino-3,5-dichlorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 82832883
(3-chlorophenyl)-[(3R,4S)-3-phenyl-4-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]methanone
CID 102020263

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid?
The IUPAC name of 2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid (CID 157035695) is 2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid?
The canonical SMILES for 2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid is O=C(O)c1c(Cl)cc(C(=O)N2CC(c3ccccc3)C2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid?
The InChIKey is GEXMQLXNFWVNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO3/c18-13-6-11(7-14(19)15(13)17(22)23)16(21)20-8-12(9-20)10-4-2-1-3-5-10/h1-7,12H,8-9H2,(H,22,23).
What are the key properties of 2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid?
2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid has a molecular weight of 350.20 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 157035695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).