3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid

C26H21ClFNO4 — CID 166111398

IUPAC3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)c(F)c2C(=O)O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H21ClFNO4/c1-13-11-17(15(3)29-20-10-9-19(27)22(28)21(20)26(31)32)25-18(12-13)23(30)14(2)24(33-25)16-7-5-4-6-8-16/h4-12,15,29H,1-3H3,(H,31,32)
InChIKeyQNNQVJYGIYHSQJ-UHFFFAOYSA-N
MW465.91 g/mol
LogP6.74
Rot. Bonds5

About 3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid

3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid (PubChem CID 166111398) has the molecular formula C26H21ClFNO4 and a molecular weight of 465.91 g/mol. Its IUPAC name is 3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
PubChem CID166111398
Molecular FormulaC26H21ClFNO4
Molecular Weight465.91 g/mol
Exact Mass465.11
IUPAC Name3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(Cl)c(F)c2C(=O)O)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H21ClFNO4/c1-13-11-17(15(3)29-20-10-9-19(27)22(28)21(20)26(31)32)25-18(12-13)23(30)14(2)24(33-25)16-7-5-4-6-8-16/h4-12,15,29H,1-3H3,(H,31,32)
InChIKeyQNNQVJYGIYHSQJ-UHFFFAOYSA-N
XLogP6.74
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.91
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2,3-difluoro-N'-hydroxybenzenecarboximidamide
CID 169269530
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-5-(trifluoromethyl)benzoic acid
CID 166111310
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-hydroxypyridine-2-carboxamide
CID 169269774
6-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-2,3-difluorobenzoic acid
CID 174167357
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
5-cyano-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]benzoic acid
CID 166111184
5-chloro-2-[1-[3,6-dimethyl-2-(3-methylphenyl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 174163935
5-cyano-2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoic acid
CID 166589419
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid?
The IUPAC name of 3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid (CID 166111398) is 3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid?
The canonical SMILES for 3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid is Cc1cc(C(C)Nc2ccc(Cl)c(F)c2C(=O)O)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid?
The InChIKey is QNNQVJYGIYHSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFNO4/c1-13-11-17(15(3)29-20-10-9-19(27)22(28)21(20)26(31)32)25-18(12-13)23(30)14(2)24(33-25)16-7-5-4-6-8-16/h4-12,15,29H,1-3H3,(H,31,32).
What are the key properties of 3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid?
3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid has a molecular weight of 465.91 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 166111398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).