2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid

C14H18ClNO3 — CID 102604213

IUPAC2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid
SMILESO=C(O)CN1CCOCC(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO3/c15-13-3-1-11(2-4-13)7-12-8-16(9-14(17)18)5-6-19-10-12/h1-4,12H,5-10H2,(H,17,18)
InChIKeyZQGPLEAVTFYLTI-UHFFFAOYSA-N
MW283.75 g/mol
LogP1.92
Rot. Bonds4

About 2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid

2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid (PubChem CID 102604213) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid
PubChem CID102604213
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid
SMILESO=C(O)CN1CCOCC(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO3/c15-13-3-1-11(2-4-13)7-12-8-16(9-14(17)18)5-6-19-10-12/h1-4,12H,5-10H2,(H,17,18)
InChIKeyZQGPLEAVTFYLTI-UHFFFAOYSA-N
XLogP1.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6S)-6-benzyl-1,4-oxazepan-4-yl]acetamide
CID 124942878
2-[(9S)-9-[(4-aminophenyl)methyl]-7,11-bis(carboxymethyl)-1-oxa-4,7,11-triazacyclotridec-4-yl]acetic acid
CID 162773312
2-[6-[(2-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetamide
CID 102604202
2-[6-(1-benzofuran-6-ylmethyl)-1,4-oxazepan-4-yl]-N,N-dimethylacetamide
CID 110131956
2-(6-methyl-1,4-oxazepan-4-yl)acetic acid
CID 131059180
2-[(4-chlorophenyl)methyl]-4-morpholin-4-ylbutanoic acid
CID 79418630
2-[3-(4-chlorophenyl)piperidin-1-yl]acetic acid
CID 131892982
(4-chlorophenyl)-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 24724233
[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-(oxiran-2-yl)methanone
CID 154879762
[6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 143322554
4-[[(6R)-4-phenylmethoxycarbonyl-1,4-oxazepan-6-yl]methyl]benzoic acid
CID 124974025
2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 129120451

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid?
The IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid (CID 102604213) is 2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid is O=C(O)CN1CCOCC(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid?
The InChIKey is ZQGPLEAVTFYLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-13-3-1-11(2-4-13)7-12-8-16(9-14(17)18)5-6-19-10-12/h1-4,12H,5-10H2,(H,17,18).
What are the key properties of 2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid?
2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid has a molecular weight of 283.75 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methyl]-1,4-oxazepan-4-yl]acetic acid is sourced from PubChem (CID 102604213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).