2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid

C18H19NO6 — CID 87765719

IUPAC2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid
SMILESCOc1ccc([C@@H](NC=O)c2ccc(OCC(=O)O)cc2)c(OC)c1
InChIInChI=1S/C18H19NO6/c1-23-14-7-8-15(16(9-14)24-2)18(19-11-20)12-3-5-13(6-4-12)25-10-17(21)22/h3-9,11,18H,10H2,1-2H3,(H,19,20)(H,21,22)/t18-/m0/s1
InChIKeyBVLZXTOVWLPBKF-SFHVURJKSA-N
MW345.35 g/mol
LogP2.00
Rot. Bonds9

About 2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid

2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid (PubChem CID 87765719) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid
PubChem CID87765719
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid
SMILESCOc1ccc([C@@H](NC=O)c2ccc(OCC(=O)O)cc2)c(OC)c1
InChIInChI=1S/C18H19NO6/c1-23-14-7-8-15(16(9-14)24-2)18(19-11-20)12-3-5-13(6-4-12)25-10-17(21)22/h3-9,11,18H,10H2,1-2H3,(H,19,20)(H,21,22)/t18-/m0/s1
InChIKeyBVLZXTOVWLPBKF-SFHVURJKSA-N
XLogP2.00
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(2,4-dimethoxyphenyl)ethyl]phenoxy]acetic acid
CID 20678011
N-[bis(4-methylphenyl)methyl]-2-[4-[(2,4-dimethoxyphenyl)-(methylamino)methyl]phenoxy]acetamide
CID 142609037
N-[(R)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]formamide
CID 878899
N-[(2,4-dimethoxyphenyl)-(4-methoxyphenyl)methyl]prop-2-enamide
CID 139017490
2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid
CID 90967444
cyclododecyl 2-[4-[amino-(2,4-dimethoxyphenyl)methyl]phenoxy]acetate
CID 170553129
2-(2,4-dimethoxyphenyl)-2-imidazol-1-ylacetic acid
CID 70309960
2-(2-fluoro-5-methoxyphenoxy)acetic acid
CID 84669223
1-[4-[(tert-butylamino)-[4-(hydroxymethyl)-2-methoxyphenyl]methyl]phenoxy]-5,5-dimethylhexan-2-one
CID 58390414
3-(2,4-dimethoxyphenyl)-4-methylpentanoic acid
CID 19348600
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[4-(4-methylphenyl)-2-oxo-4-phenylbutoxy]phenyl]methyl]carbamate
CID 58904384
2-(2,4-dimethoxyphenyl)propanedial
CID 98587471

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid (CID 87765719) is 2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid is COc1ccc([C@@H](NC=O)c2ccc(OCC(=O)O)cc2)c(OC)c1.
What is the InChIKey of 2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid?
The InChIKey is BVLZXTOVWLPBKF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19NO6/c1-23-14-7-8-15(16(9-14)24-2)18(19-11-20)12-3-5-13(6-4-12)25-10-17(21)22/h3-9,11,18H,10H2,1-2H3,(H,19,20)(H,21,22)/t18-/m0/s1.
What are the key properties of 2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid?
2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid has a molecular weight of 345.35 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(S)-(2,4-dimethoxyphenyl)-formamidomethyl]phenoxy]acetic acid is sourced from PubChem (CID 87765719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).