5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one

C28H25Cl2FN2O3 — CID 89178464

IUPAC5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one
SMILESCC1(C)CC(O)(CF)C(Nc2cccc3c2ccc(=O)n3-c2cccc(Cl)c2)c2ccc(Cl)c(O)c21
InChIInChI=1S/C28H25Cl2FN2O3/c1-27(2)14-28(36,15-31)26(19-9-11-20(30)25(35)24(19)27)32-21-7-4-8-22-18(21)10-12-23(34)33(22)17-6-3-5-16(29)13-17/h3-13,26,32,35-36H,14-15H2,1-2H3
InChIKeyGCOSKOGPXMQEPO-UHFFFAOYSA-N
MW527.42 g/mol
LogP6.54
Rot. Bonds4

About 5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one

5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one (PubChem CID 89178464) has the molecular formula C28H25Cl2FN2O3 and a molecular weight of 527.42 g/mol. Its IUPAC name is 5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one.

Molecular Properties

Compound Name5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one
PubChem CID89178464
Molecular FormulaC28H25Cl2FN2O3
Molecular Weight527.42 g/mol
Exact Mass526.12
IUPAC Name5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one
SMILESCC1(C)CC(O)(CF)C(Nc2cccc3c2ccc(=O)n3-c2cccc(Cl)c2)c2ccc(Cl)c(O)c21
InChIInChI=1S/C28H25Cl2FN2O3/c1-27(2)14-28(36,15-31)26(19-9-11-20(30)25(35)24(19)27)32-21-7-4-8-22-18(21)10-12-23(34)33(22)17-6-3-5-16(29)13-17/h3-13,26,32,35-36H,14-15H2,1-2H3
InChIKeyGCOSKOGPXMQEPO-UHFFFAOYSA-N
XLogP6.54
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one?
The IUPAC name of 5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one (CID 89178464) is 5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one.
What is the SMILES notation for 5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one?
The canonical SMILES for 5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one is CC1(C)CC(O)(CF)C(Nc2cccc3c2ccc(=O)n3-c2cccc(Cl)c2)c2ccc(Cl)c(O)c21.
What is the InChIKey of 5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one?
The InChIKey is GCOSKOGPXMQEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN2O3/c1-27(2)14-28(36,15-31)26(19-9-11-20(30)25(35)24(19)27)32-21-7-4-8-22-18(21)10-12-23(34)33(22)17-6-3-5-16(29)13-17/h3-13,26,32,35-36H,14-15H2,1-2H3.
What are the key properties of 5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one?
5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one has a molecular weight of 527.42 g/mol, XLogP of 6.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-chloro-2-(fluoromethyl)-2,5-dihydroxy-4,4-dimethyl-1,3-dihydronaphthalen-1-yl]amino]-1-(3-chlorophenyl)quinolin-2-one is sourced from PubChem (CID 89178464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).