4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid

C32H33ClN2O5 — CID 68921611

IUPAC4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)c2ccccc21
InChIInChI=1S/C32H33ClN2O5/c1-20-19-30(35(21(2)36)25-13-11-24(33)12-14-25)28-5-3-4-6-29(28)34(20)31(37)22-7-15-26(16-8-22)40-27-17-9-23(10-18-27)32(38)39/h3-8,11-16,20,23,27,30H,9-10,17-19H2,1-2H3,(H,38,39)
InChIKeySIZLGZNGDPOHSW-UHFFFAOYSA-N
MW561.08 g/mol
LogP6.90
Rot. Bonds6

About 4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid

4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 68921611) has the molecular formula C32H33ClN2O5 and a molecular weight of 561.08 g/mol. Its IUPAC name is 4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID68921611
Molecular FormulaC32H33ClN2O5
Molecular Weight561.08 g/mol
Exact Mass560.21
IUPAC Name4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)c2ccccc21
InChIInChI=1S/C32H33ClN2O5/c1-20-19-30(35(21(2)36)25-13-11-24(33)12-14-25)28-5-3-4-6-29(28)34(20)31(37)22-7-15-26(16-8-22)40-27-17-9-23(10-18-27)32(38)39/h3-8,11-16,20,23,27,30H,9-10,17-19H2,1-2H3,(H,38,39)
InChIKeySIZLGZNGDPOHSW-UHFFFAOYSA-N
XLogP6.90
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-N-[1-(4-iodobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 76613782
N-[1-[4-(3-aminopropoxy)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
CID 68921537
N-(4-chlorophenyl)-N-[2-methyl-1-[4-(3-pyrrol-1-ylpropoxy)benzoyl]-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 68921766
3-[[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]methyl]benzoic acid
CID 68921381
N-(4-aminophenyl)-N-[(2S,4R)-1-(4-methoxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]acetamide
CID 58859767
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 68926318
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]-2,2-dimethylbutanamide
CID 58859825
N-[1-(3,4-difluorobenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 58859677
ethyl 4-[4-[(2S)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenyl]piperidine-1-carboxylate
CID 68922002
N-[(2S,4R)-1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 69427096
N-(4-chlorophenyl)-N-[(4S)-1-(4-hydroxybenzoyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]propanamide
CID 69466487
4-[4-[(2S,4R)-4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-N-methylanilino]-2,2-dimethylbutanoic acid
CID 11671312

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid (CID 68921611) is 4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid is CC(=O)N(c1ccc(Cl)cc1)C1CC(C)N(C(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)c2ccccc21.
What is the InChIKey of 4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is SIZLGZNGDPOHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN2O5/c1-20-19-30(35(21(2)36)25-13-11-24(33)12-14-25)28-5-3-4-6-29(28)34(20)31(37)22-7-15-26(16-8-22)40-27-17-9-23(10-18-27)32(38)39/h3-8,11-16,20,23,27,30H,9-10,17-19H2,1-2H3,(H,38,39).
What are the key properties of 4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid?
4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 561.08 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(N-acetyl-4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 68921611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).