N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide

C27H27ClN2O3 — CID 71194278

IUPACN-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(=O)N1C[C@@H](NC(=O)c2ccc(OC(C)C)c(Cl)c2)Cc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C27H27ClN2O3/c1-17(2)33-26-12-11-22(14-24(26)28)27(32)29-23-13-21-10-9-20(19-7-5-4-6-8-19)15-25(21)30(16-23)18(3)31/h4-12,14-15,17,23H,13,16H2,1-3H3,(H,29,32)/t23-/m0/s1
InChIKeyXUWIQLWWRPYIHY-QHCPKHFHSA-N
MW462.98 g/mol
LogP5.50
Rot. Bonds5

About N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide

N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide (PubChem CID 71194278) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide
PubChem CID71194278
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC NameN-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide
SMILESCC(=O)N1C[C@@H](NC(=O)c2ccc(OC(C)C)c(Cl)c2)Cc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C27H27ClN2O3/c1-17(2)33-26-12-11-22(14-24(26)28)27(32)29-23-13-21-10-9-20(19-7-5-4-6-8-19)15-25(21)30(16-23)18(3)31/h4-12,14-15,17,23H,13,16H2,1-3H3,(H,29,32)/t23-/m0/s1
InChIKeyXUWIQLWWRPYIHY-QHCPKHFHSA-N
XLogP5.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 22597728
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N-(1-methyl-5-oxopyrrolidin-3-yl)-3-phenylbenzamide
CID 110736530
3-chloro-N-(4-oxopentyl)-4-propan-2-yloxybenzamide
CID 143134875
4-bromo-3-chloro-N-(2,3-dihydro-1H-inden-2-yl)benzamide
CID 107853184
2-(4-acetyl-2-chlorophenoxy)-N-cyclopropylpropanamide
CID 113389862
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CID 82292335
3-chloro-N-[2-(dimethylamino)ethyl]-4-propan-2-yloxybenzamide
CID 110762419
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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide (CID 71194278) is N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide is CC(=O)N1C[C@@H](NC(=O)c2ccc(OC(C)C)c(Cl)c2)Cc2ccc(-c3ccccc3)cc21.
What is the InChIKey of N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide?
The InChIKey is XUWIQLWWRPYIHY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c1-17(2)33-26-12-11-22(14-24(26)28)27(32)29-23-13-21-10-9-20(19-7-5-4-6-8-19)15-25(21)30(16-23)18(3)31/h4-12,14-15,17,23H,13,16H2,1-3H3,(H,29,32)/t23-/m0/s1.
What are the key properties of N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide?
N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide has a molecular weight of 462.98 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-acetyl-7-phenyl-3,4-dihydro-2H-quinolin-3-yl]-3-chloro-4-propan-2-yloxybenzamide is sourced from PubChem (CID 71194278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).