3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid

C27H34ClNO3 — CID 163368915

IUPAC3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
SMILESC=CCCC(CC)CN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H34ClNO3/c1-3-5-8-20(4-2)17-29-18-22(11-6-9-21-10-7-12-24(28)15-21)19-32-26-14-13-23(27(30)31)16-25(26)29/h3,7,10,12-16,20,22H,1,4-6,8-9,11,17-19H2,2H3,(H,30,31)
InChIKeyVEFCNXOTNMHGCT-UHFFFAOYSA-N
MW456.03 g/mol
LogP6.87
Rot. Bonds11

About 3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid

3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid (PubChem CID 163368915) has the molecular formula C27H34ClNO3 and a molecular weight of 456.03 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
PubChem CID163368915
Molecular FormulaC27H34ClNO3
Molecular Weight456.03 g/mol
Exact Mass455.22
IUPAC Name3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
SMILESC=CCCC(CC)CN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(=O)O)cc21
InChIInChI=1S/C27H34ClNO3/c1-3-5-8-20(4-2)17-29-18-22(11-6-9-21-10-7-12-24(28)15-21)19-32-26-14-13-23(27(30)31)16-25(26)29/h3,7,10,12-16,20,22H,1,4-6,8-9,11,17-19H2,2H3,(H,30,31)
InChIKeyVEFCNXOTNMHGCT-UHFFFAOYSA-N
XLogP6.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.03
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 156740576
CID 156740576
(3R)-3-[3-(3-chlorophenyl)propyl]-5-methyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 166920320
3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 156740719
3-[3-(3-chlorophenyl)propyl]-5-[(E,3R,8S)-3-ethyl-8-methyl-4-oxo-9-sulfanylnon-5-enyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 156740585
3-(3,3-difluoro-3-phenylpropyl)-5-propyl-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid
CID 130382537
3-[3-(3-chlorophenyl)propyl]-5-[[(1R,2S)-2-[(E,2S,6S)-7-[[5-(methoxymethyl)-4-methylfuran-2-carbonyl]amino]sulfanyl-6-methylhept-3-en-2-yl]cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 153364088
3-[3-(4-chloro-2-propylphenyl)-5-hex-5-enyl-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 139476834
3-[3-(3-chloro-6H-benzo[b][1,4]benzoxazepin-5-yl)propyl]benzoic acid
CID 19777987
(4S)-7-chloro-5'-hex-5-enylspiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 139467459
N-but-3-enylsulfinyl-3-(4-chloro-2-propylphenyl)-5-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 137398123
4-(3-chlorophenyl)-2-ethylbutanoic acid
CID 158851266
2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid
CID 175662582

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
The IUPAC name of 3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid (CID 163368915) is 3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid.
What is the SMILES notation for 3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
The canonical SMILES for 3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid is C=CCCC(CC)CN1CC(CCCc2cccc(Cl)c2)COc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
The InChIKey is VEFCNXOTNMHGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO3/c1-3-5-8-20(4-2)17-29-18-22(11-6-9-21-10-7-12-24(28)15-21)19-32-26-14-13-23(27(30)31)16-25(26)29/h3,7,10,12-16,20,22H,1,4-6,8-9,11,17-19H2,2H3,(H,30,31).
What are the key properties of 3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid?
3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid has a molecular weight of 456.03 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)propyl]-5-(2-ethylhex-5-enyl)-3,4-dihydro-2H-1,5-benzoxazepine-7-carboxylic acid is sourced from PubChem (CID 163368915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).