benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate

C26H27NO5 — CID 54325649

IUPACbenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H27NO5/c1-26(2,3)32-25(29)27-22-16-21(24(28)31-18-20-12-8-5-9-13-20)14-15-23(22)30-17-19-10-6-4-7-11-19/h4-16H,17-18H2,1-3H3,(H,27,29)
InChIKeySUSKGXIXOKPDCZ-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.97
Rot. Bonds7

About benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate

benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate (PubChem CID 54325649) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
PubChem CID54325649
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Namebenzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
SMILESCC(C)(C)OC(=O)Nc1cc(C(=O)OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H27NO5/c1-26(2,3)32-25(29)27-22-16-21(24(28)31-18-20-12-8-5-9-13-20)14-15-23(22)30-17-19-10-6-4-7-11-19/h4-16H,17-18H2,1-3H3,(H,27,29)
InChIKeySUSKGXIXOKPDCZ-UHFFFAOYSA-N
XLogP5.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
ethyl N-(5-acetyl-2-phenylmethoxyphenyl)carbamate
CID 21435529
benzyl 3-methyl-4-phenylmethoxybenzoate
CID 123221197
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-3-carboxylate
CID 71144248
(5-acetyl-2-phenylmethoxyphenyl)urea
CID 21435558
N-(5-acetyl-2-phenylmethoxyphenyl)-2,2-dimethylpropanamide
CID 82156316
3-[(5-methoxycarbonyl-2-phenylmethoxyphenyl)carbamoyl]benzoic acid
CID 167899955
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
tert-butyl (2S)-2-[(2-methoxy-5-phenylmethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 10671409
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-2-carboxylate
CID 178148128
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate?
The IUPAC name of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate (CID 54325649) is benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate?
The canonical SMILES for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate is CC(C)(C)OC(=O)Nc1cc(C(=O)OCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate?
The InChIKey is SUSKGXIXOKPDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-26(2,3)32-25(29)27-22-16-21(24(28)31-18-20-12-8-5-9-13-20)14-15-23(22)30-17-19-10-6-4-7-11-19/h4-16H,17-18H2,1-3H3,(H,27,29).
What are the key properties of benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate?
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate has a molecular weight of 433.50 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate is sourced from PubChem (CID 54325649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).