3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate

C28H31NO5 — CID 71093231

IUPAC3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)c1cccc(OCCCOC(=O)c2ccccc2)c1
InChIInChI=1S/C28H31NO5/c1-28(2,3)34-27(31)29-25(21-12-6-4-7-13-21)23-16-10-17-24(20-23)32-18-11-19-33-26(30)22-14-8-5-9-15-22/h4-10,12-17,20,25H,11,18-19H2,1-3H3,(H,29,31)
InChIKeyBDXMRZFWTQLYKH-UHFFFAOYSA-N
MW461.56 g/mol
LogP5.93
Rot. Bonds9

About 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate

3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate (PubChem CID 71093231) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate.

Molecular Properties

Compound Name3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate
PubChem CID71093231
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate
SMILESCC(C)(C)OC(=O)NC(c1ccccc1)c1cccc(OCCCOC(=O)c2ccccc2)c1
InChIInChI=1S/C28H31NO5/c1-28(2,3)34-27(31)29-25(21-12-6-4-7-13-21)23-16-10-17-24(20-23)32-18-11-19-33-26(30)22-14-8-5-9-15-22/h4-10,12-17,20,25H,11,18-19H2,1-3H3,(H,29,31)
InChIKeyBDXMRZFWTQLYKH-UHFFFAOYSA-N
XLogP5.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815130
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate
CID 175103356
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate
CID 164593056
tert-butyl N-[[3-[[4-(methoxymethoxymethyl)-1,3-oxazol-2-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 123256305
methyl 3-[3-(2-fluoroethoxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89407762
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
ethyl 2-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]-2-phenylacetate
CID 171639903
ditert-butyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(3-phenoxypropyl)pentanedioate
CID 71249235
3-[3-(1,3-dioxolan-2-yl)propyl]-2-methoxy-4-[[3-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoic acid
CID 90203280
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate?
The IUPAC name of 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate (CID 71093231) is 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate.
What is the SMILES notation for 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate?
The canonical SMILES for 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate is CC(C)(C)OC(=O)NC(c1ccccc1)c1cccc(OCCCOC(=O)c2ccccc2)c1.
What is the InChIKey of 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate?
The InChIKey is BDXMRZFWTQLYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-28(2,3)34-27(31)29-25(21-12-6-4-7-13-21)23-16-10-17-24(20-23)32-18-11-19-33-26(30)22-14-8-5-9-15-22/h4-10,12-17,20,25H,11,18-19H2,1-3H3,(H,29,31).
What are the key properties of 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate?
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate has a molecular weight of 461.56 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate is sourced from PubChem (CID 71093231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).