2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid

C20H21NO6 — CID 146474491

IUPAC2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid
SMILESCCN(C)C(=O)Oc1cccc(C(C)OC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C20H21NO6/c1-4-21(3)20(25)27-15-9-7-8-14(12-15)13(2)26-19(24)17-11-6-5-10-16(17)18(22)23/h5-13H,4H2,1-3H3,(H,22,23)
InChIKeyZCAVAJLLEHWORP-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.75
Rot. Bonds6

About 2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid

2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid (PubChem CID 146474491) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid
PubChem CID146474491
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid
SMILESCCN(C)C(=O)Oc1cccc(C(C)OC(=O)c2ccccc2C(=O)O)c1
InChIInChI=1S/C20H21NO6/c1-4-21(3)20(25)27-15-9-7-8-14(12-15)13(2)26-19(24)17-11-6-5-10-16(17)18(22)23/h5-13H,4H2,1-3H3,(H,22,23)
InChIKeyZCAVAJLLEHWORP-UHFFFAOYSA-N
XLogP3.75
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-1-(3-methoxyphenyl)ethoxy]carbonylbenzoic acid
CID 146474488
[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate;hydron
CID 23160019
2,3-dihydroxybutanedioic acid;[3-[1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 14254240
[3-[(1S)-1-[bis(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 10777494
[3-[(1S)-1-[methyl(trideuteriomethyl)amino]ethyl]phenyl] N-ethyl-N-methylcarbamate;hydrochloride
CID 171391643
2-[(1R)-1-(4-propylphenyl)ethoxy]carbonylbenzoic acid
CID 7472006
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
(3-propan-2-ylphenyl) N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59994554
2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
[3-[(1S)-1-(dimethylamino)(114C)ethyl]phenyl] N-ethyl-N-methylcarbamate
CID 10848426
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid?
The IUPAC name of 2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid (CID 146474491) is 2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid is CCN(C)C(=O)Oc1cccc(C(C)OC(=O)c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid?
The InChIKey is ZCAVAJLLEHWORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-4-21(3)20(25)27-15-9-7-8-14(12-15)13(2)26-19(24)17-11-6-5-10-16(17)18(22)23/h5-13H,4H2,1-3H3,(H,22,23).
What are the key properties of 2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid?
2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid has a molecular weight of 371.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[ethyl(methyl)carbamoyl]oxyphenyl]ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 146474491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).