3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid

C19H21NO5 — CID 54328163

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-19(2,3)25-18(23)20-15-11-14(17(21)22)9-10-16(15)24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeySWKWRYPRZPHTMN-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.31
Rot. Bonds5

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid (PubChem CID 54328163) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
PubChem CID54328163
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C19H21NO5/c1-19(2,3)25-18(23)20-15-11-14(17(21)22)9-10-16(15)24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22)
InChIKeySWKWRYPRZPHTMN-UHFFFAOYSA-N
XLogP4.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
N-(5-acetyl-2-phenylmethoxyphenyl)-2,2-dimethylpropanamide
CID 82156316
ethyl N-(5-acetyl-2-phenylmethoxyphenyl)carbamate
CID 21435529
3-[(5-methoxycarbonyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 167899955
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
(5-acetyl-2-phenylmethoxyphenyl)urea
CID 21435558
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
2,4-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybenzoic acid
CID 23130265
tert-butyl N-(5-iodo-8-phenylmethoxyquinolin-6-yl)carbamate
CID 22053399
1-[5-(2-bromoacetyl)-2-phenylmethoxyphenyl]-3-methylurea
CID 21435486
tert-butyl N-(3-fluoro-4-phenylmethoxynaphthalen-2-yl)carbamate
CID 171099839

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid (CID 54328163) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid is CC(C)(C)OC(=O)Nc1cc(C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid?
The InChIKey is SWKWRYPRZPHTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-19(2,3)25-18(23)20-15-11-14(17(21)22)9-10-16(15)24-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,20,23)(H,21,22).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid has a molecular weight of 343.38 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 54328163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).