N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid

C43H35FN2O3 — CID 174682912

IUPACN-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid
SMILESCC1(C)CC(c2ccccc2NC(=O)c2ccccc2F)Cc2ccc3c(ccc4ccccc43)c21.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C33H28FNO.C10H7NO2/c1-33(2)20-23(25-11-6-8-14-30(25)35-32(36)28-12-5-7-13-29(28)34)19-22-16-17-26-24-10-4-3-9-21(24)15-18-27(26)31(22)33;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h3-18,23H,19-20H2,1-2H3,(H,35,36);1-6H,(H,12,13)
InChIKeyOKGDQPBFRXWDDM-UHFFFAOYSA-N
MW646.76 g/mol
LogP10.32
Rot. Bonds4

About N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid

N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid (PubChem CID 174682912) has the molecular formula C43H35FN2O3 and a molecular weight of 646.76 g/mol. Its IUPAC name is N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid.

Molecular Properties

Compound NameN-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid
PubChem CID174682912
Molecular FormulaC43H35FN2O3
Molecular Weight646.76 g/mol
Exact Mass646.26
IUPAC NameN-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid
SMILESCC1(C)CC(c2ccccc2NC(=O)c2ccccc2F)Cc2ccc3c(ccc4ccccc43)c21.O=C(O)c1ccc2ncccc2c1
InChIInChI=1S/C33H28FNO.C10H7NO2/c1-33(2)20-23(25-11-6-8-14-30(25)35-32(36)28-12-5-7-13-29(28)34)19-22-16-17-26-24-10-4-3-9-21(24)15-18-27(26)31(22)33;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h3-18,23H,19-20H2,1-2H3,(H,35,36);1-6H,(H,12,13)
InChIKeyOKGDQPBFRXWDDM-UHFFFAOYSA-N
XLogP10.32
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid with MolForge

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Related Compounds

2-(3-cyclohexyl-5-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
CID 174681650
3,3-dimethyl-2-(3-nitrophenyl)-2,4-dihydro-1H-chrysene;quinoline-6-carboxylic acid
CID 174681588
1-[3-(3,3-dimethyl-2,4-dihydro-1H-chrysen-2-yl)phenyl]-4-methylpiperazine;quinoline-6-carboxylic acid
CID 174670037
3-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)pyridine
CID 174691452
ethane;quinoline-6-carboxylic acid
CID 91364452
(2-benzamidophenyl) quinoline-6-carboxylate
CID 90866941
4-hydroxy-3-(naphthalene-1-carbonylamino)benzoic acid
CID 108753992
3-(naphthalen-1-ylcarbamoyl)pyridine-2-carboxylic acid
CID 71396226
N-(2-fluoro-3-octoxyphenyl)quinoline-6-carboxamide
CID 143859417
3-fluoro-N-naphthalen-1-ylpyridine-2-carboxamide
CID 110474866
3-[(2-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052916
2-methyl-2-(quinoline-6-carbonylamino)propanoic acid
CID 62849360

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid?
The IUPAC name of N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid (CID 174682912) is N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid.
What is the SMILES notation for N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid?
The canonical SMILES for N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid is CC1(C)CC(c2ccccc2NC(=O)c2ccccc2F)Cc2ccc3c(ccc4ccccc43)c21.O=C(O)c1ccc2ncccc2c1.
What is the InChIKey of N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid?
The InChIKey is OKGDQPBFRXWDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FNO.C10H7NO2/c1-33(2)20-23(25-11-6-8-14-30(25)35-32(36)28-12-5-7-13-29(28)34)19-22-16-17-26-24-10-4-3-9-21(24)15-18-27(26)31(22)33;12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h3-18,23H,19-20H2,1-2H3,(H,35,36);1-6H,(H,12,13).
What are the key properties of N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid?
N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid has a molecular weight of 646.76 g/mol, XLogP of 10.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethyl-2,3-dihydro-1H-chrysen-2-yl)phenyl]-2-fluorobenzamide;quinoline-6-carboxylic acid is sourced from PubChem (CID 174682912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).