2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid

C19H20ClNO5 — CID 119231408

IUPAC2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CCCOc1ccccc1Cl
InChIInChI=1S/C19H20ClNO5/c1-13-11-14(26-12-19(23)24)8-9-16(13)21-18(22)7-4-10-25-17-6-3-2-5-15(17)20/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyPRNSJGYDQZRBLO-UHFFFAOYSA-N
MW377.82 g/mol
LogP3.91
Rot. Bonds9

About 2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid

2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid (PubChem CID 119231408) has the molecular formula C19H20ClNO5 and a molecular weight of 377.82 g/mol. Its IUPAC name is 2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid
PubChem CID119231408
Molecular FormulaC19H20ClNO5
Molecular Weight377.82 g/mol
Exact Mass377.10
IUPAC Name2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1NC(=O)CCCOc1ccccc1Cl
InChIInChI=1S/C19H20ClNO5/c1-13-11-14(26-12-19(23)24)8-9-16(13)21-18(22)7-4-10-25-17-6-3-2-5-15(17)20/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,21,22)(H,23,24)
InChIKeyPRNSJGYDQZRBLO-UHFFFAOYSA-N
XLogP3.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(3-acetylphenoxy)butanoylamino]-3-methylphenoxy]acetic acid
CID 119231587
N-(4-chloro-2-methylphenyl)-3-(2-chlorophenoxy)propanamide
CID 39088317
2-[4-(butanoylamino)-3-methylphenoxy]acetic acid
CID 119231512
2-[4-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231680
4-(4-chloro-3-methylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 19191212
2-[4-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 119231553
4-(2-aminophenoxy)-N-(4-chloro-2-methylphenyl)butanamide
CID 84552445
2-[4-[[2-(2-tert-butylphenoxy)acetyl]amino]-3-methylphenoxy]acetic acid
CID 119231848
2-[4-[[5-(4-methoxyphenyl)-5-oxopentanoyl]amino]-3-methylphenoxy]acetic acid
CID 120687330
methyl 2-[4-[3-(2-chlorophenyl)propanoylamino]-3-methylphenoxy]acetate
CID 55916365
2-[4-[5-(1,3-benzothiazol-2-yl)pentanoylamino]-3-methylphenoxy]acetic acid
CID 119231471
2-[3-methyl-4-[(3-methyl-3-phenylbutanoyl)amino]phenoxy]acetic acid
CID 119231879

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid (CID 119231408) is 2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1NC(=O)CCCOc1ccccc1Cl.
What is the InChIKey of 2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid?
The InChIKey is PRNSJGYDQZRBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5/c1-13-11-14(26-12-19(23)24)8-9-16(13)21-18(22)7-4-10-25-17-6-3-2-5-15(17)20/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid?
2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid has a molecular weight of 377.82 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-chlorophenoxy)butanoylamino]-3-methylphenoxy]acetic acid is sourced from PubChem (CID 119231408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).