2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid

C18H17NO6 — CID 50876855

IUPAC2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid
SMILESCOc1ccc(C(C)NC(=O)c2cc(C(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C18H17NO6/c1-10(11-3-6-13(25-2)7-4-11)19-16(20)15-9-12(17(21)22)5-8-14(15)18(23)24/h3-10H,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyODUKDMPHJYJYFT-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.58
Rot. Bonds6

About 2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid

2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid (PubChem CID 50876855) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid
PubChem CID50876855
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid
SMILESCOc1ccc(C(C)NC(=O)c2cc(C(=O)O)ccc2C(=O)O)cc1
InChIInChI=1S/C18H17NO6/c1-10(11-3-6-13(25-2)7-4-11)19-16(20)15-9-12(17(21)22)5-8-14(15)18(23)24/h3-10H,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyODUKDMPHJYJYFT-UHFFFAOYSA-N
XLogP2.58
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
4-methoxy-3-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
CID 129054309
2-bromo-4-fluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 60739114
2,4-difluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 28560292
N-hydroxy-4-[(1R)-1-[(4-methoxybenzoyl)amino]ethyl]benzamide
CID 58417539
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbenzamide
CID 977346
3,4-dimethoxy-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 831207
4-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 81364308
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706
2,4-dimethoxy-N-[(1S)-1-phenylethyl]benzamide
CID 814199
2-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 976730
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)benzamide
CID 28560281

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid (CID 50876855) is 2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid is COc1ccc(C(C)NC(=O)c2cc(C(=O)O)ccc2C(=O)O)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid?
The InChIKey is ODUKDMPHJYJYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-10(11-3-6-13(25-2)7-4-11)19-16(20)15-9-12(17(21)22)5-8-14(15)18(23)24/h3-10H,1-2H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid?
2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid has a molecular weight of 343.34 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)ethylcarbamoyl]terephthalic acid is sourced from PubChem (CID 50876855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).