ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate

C27H34N2O5 — CID 91312842

IUPACethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate
SMILESCCCC(C(=O)OCC)c1ccc(C=CC(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N2O5/c1-6-10-21(25(31)33-7-2)20-16-13-19(14-17-20)15-18-24(30)28-22-11-8-9-12-23(22)29-26(32)34-27(3,4)5/h8-9,11-18,21H,6-7,10H2,1-5H3,(H,28,30)(H,29,32)
InChIKeySBLJMCDVOAHENB-UHFFFAOYSA-N
MW466.58 g/mol
LogP6.13
Rot. Bonds9

About ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate

ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate (PubChem CID 91312842) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate
PubChem CID91312842
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Nameethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate
SMILESCCCC(C(=O)OCC)c1ccc(C=CC(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N2O5/c1-6-10-21(25(31)33-7-2)20-16-13-19(14-17-20)15-18-24(30)28-22-11-8-9-12-23(22)29-26(32)34-27(3,4)5/h8-9,11-18,21H,6-7,10H2,1-5H3,(H,28,30)(H,29,32)
InChIKeySBLJMCDVOAHENB-UHFFFAOYSA-N
XLogP6.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate
CID 59238264
[4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate
CID 143958613
tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 141270823
tert-butyl N-[2-(heptan-4-ylamino)phenyl]carbamate
CID 107240279
ethyl 2-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]pentanoate
CID 141289957
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenylbutanoate
CID 70546044
N-(2-ethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1376965
tert-butyl N-(2-formamidophenyl)carbamate;methyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 142884369
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
N-(2-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4667675
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate?
The IUPAC name of ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate (CID 91312842) is ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate.
What is the SMILES notation for ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate?
The canonical SMILES for ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate is CCCC(C(=O)OCC)c1ccc(C=CC(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate?
The InChIKey is SBLJMCDVOAHENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-6-10-21(25(31)33-7-2)20-16-13-19(14-17-20)15-18-24(30)28-22-11-8-9-12-23(22)29-26(32)34-27(3,4)5/h8-9,11-18,21H,6-7,10H2,1-5H3,(H,28,30)(H,29,32).
What are the key properties of ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate?
ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate has a molecular weight of 466.58 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate is sourced from PubChem (CID 91312842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).