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

C32H42ClNO5 — CID 139476834

IUPAC3-[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
SMILESC=CCCCCN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(CC(=O)O)C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C32H42ClNO5/c1-6-8-9-10-16-34-20-24(26-14-13-25(33)17-22(26)11-7-2)21-38-29-15-12-23(18-28(29)34)27(19-30(35)36)31(37)39-32(3,4)5/h6,12-15,17-18,24,27H,1,7-11,16,19-21H2,2-5H3,(H,35,36)
InChIKeyJISNMHZXGWTZCO-UHFFFAOYSA-N
MW556.14 g/mol
LogP7.53
Rot. Bonds12

About 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

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 (PubChem CID 139476834) has the molecular formula C32H42ClNO5 and a molecular weight of 556.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID139476834
Molecular FormulaC32H42ClNO5
Molecular Weight556.14 g/mol
Exact Mass555.28
IUPAC Name3-[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
SMILESC=CCCCCN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(CC(=O)O)C(=O)OC(C)(C)C)cc21
InChIInChI=1S/C32H42ClNO5/c1-6-8-9-10-16-34-20-24(26-14-13-25(33)17-22(26)11-7-2)21-38-29-15-12-23(18-28(29)34)27(19-30(35)36)31(37)39-32(3,4)5/h6,12-15,17-18,24,27H,1,7-11,16,19-21H2,2-5H3,(H,35,36)
InChIKeyJISNMHZXGWTZCO-UHFFFAOYSA-N
XLogP7.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.14
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCCCN1CC(c2ccc(Cl)cc2CCC)COc2ccc(C(CC(=O)O)C(=O)OC(C)(C)C)cc21.
What is the InChIKey of 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?
The InChIKey is JISNMHZXGWTZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClNO5/c1-6-8-9-10-16-34-20-24(26-14-13-25(33)17-22(26)11-7-2)21-38-29-15-12-23(18-28(29)34)27(19-30(35)36)31(37)39-32(3,4)5/h6,12-15,17-18,24,27H,1,7-11,16,19-21H2,2-5H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 556.14 g/mol, XLogP of 7.53, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139476834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).