N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide

C28H30ClNO — CID 10025786

IUPACN-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide
SMILESCC(NC(=O)C1CCc2ccccc2CC1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C28H30ClNO/c1-20(30-28(31)25-15-13-22-7-5-6-8-23(22)14-16-25)27(24-9-3-2-4-10-24)19-21-11-17-26(29)18-12-21/h2-12,17-18,20,25,27H,13-16,19H2,1H3,(H,30,31)
InChIKeyLNMQFLJLUGJQPM-UHFFFAOYSA-N
MW432.01 g/mol
LogP6.37
Rot. Bonds6

About N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide

N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide (PubChem CID 10025786) has the molecular formula C28H30ClNO and a molecular weight of 432.01 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide
PubChem CID10025786
Molecular FormulaC28H30ClNO
Molecular Weight432.01 g/mol
Exact Mass431.20
IUPAC NameN-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide
SMILESCC(NC(=O)C1CCc2ccccc2CC1)C(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C28H30ClNO/c1-20(30-28(31)25-15-13-22-7-5-6-8-23(22)14-16-25)27(24-9-3-2-4-10-24)19-21-11-17-26(29)18-12-21/h2-12,17-18,20,25,27H,13-16,19H2,1H3,(H,30,31)
InChIKeyLNMQFLJLUGJQPM-UHFFFAOYSA-N
XLogP6.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.01
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide with MolForge

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Related Compounds

N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1,2,3,4-tetrahydro-1,8-naphthyridine-2-carboxamide
CID 10173794
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxamide
CID 10195542
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 10194383
N-[(3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-phenylbenzamide
CID 142818762
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
1-[(4-chlorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 2187102
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
1-[(4-chlorophenyl)methylsulfonyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 92802401
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-dichlorophenoxy)-2-methylpropanamide
CID 23404712
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-amine;hydrochloride
CID 23404723
6-chloro-N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-methyl-3H-1,4-benzodioxine-2-carboxamide
CID 68673856

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide?
The IUPAC name of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide (CID 10025786) is N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide is CC(NC(=O)C1CCc2ccccc2CC1)C(Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide?
The InChIKey is LNMQFLJLUGJQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO/c1-20(30-28(31)25-15-13-22-7-5-6-8-23(22)14-16-25)27(24-9-3-2-4-10-24)19-21-11-17-26(29)18-12-21/h2-12,17-18,20,25,27H,13-16,19H2,1H3,(H,30,31).
What are the key properties of N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide?
N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide has a molecular weight of 432.01 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-3-phenylbutan-2-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-7-carboxamide is sourced from PubChem (CID 10025786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).