2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid

C19H18ClNO5 — CID 120552679

IUPAC2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)NC2CCCOc3cc(Cl)ccc32)c1
InChIInChI=1S/C19H18ClNO5/c20-13-6-7-15-16(5-2-8-25-17(15)10-13)21-19(24)12-3-1-4-14(9-12)26-11-18(22)23/h1,3-4,6-7,9-10,16H,2,5,8,11H2,(H,21,24)(H,22,23)
InChIKeyXCHYYESZBQLBEA-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.45
Rot. Bonds5

About 2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid

2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid (PubChem CID 120552679) has the molecular formula C19H18ClNO5 and a molecular weight of 375.81 g/mol. Its IUPAC name is 2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid
PubChem CID120552679
Molecular FormulaC19H18ClNO5
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Name2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(C(=O)NC2CCCOc3cc(Cl)ccc32)c1
InChIInChI=1S/C19H18ClNO5/c20-13-6-7-15-16(5-2-8-25-17(15)10-13)21-19(24)12-3-1-4-14(9-12)26-11-18(22)23/h1,3-4,6-7,9-10,16H,2,5,8,11H2,(H,21,24)(H,22,23)
InChIKeyXCHYYESZBQLBEA-UHFFFAOYSA-N
XLogP3.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid with MolForge

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Related Compounds

N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-3-(2-methylpropoxy)benzamide
CID 108742175
5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid
CID 129401785
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
CID 120705764
2-[3-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]phenoxy]acetic acid
CID 120550972
2-[3-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]phenoxy]acetic acid
CID 167800809
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 75444696
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120552677
3-chloro-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 18164397
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 119043274
2-[3-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenoxy]acetic acid
CID 120551292
3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride
CID 120874099
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide
CID 166316760

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid (CID 120552679) is 2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid is O=C(O)COc1cccc(C(=O)NC2CCCOc3cc(Cl)ccc32)c1.
What is the InChIKey of 2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid?
The InChIKey is XCHYYESZBQLBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO5/c20-13-6-7-15-16(5-2-8-25-17(15)10-13)21-19(24)12-3-1-4-14(9-12)26-11-18(22)23/h1,3-4,6-7,9-10,16H,2,5,8,11H2,(H,21,24)(H,22,23).
What are the key properties of 2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid?
2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid has a molecular weight of 375.81 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 120552679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).