ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate

C31H29N3O3 — CID 175445949

IUPACethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C)c(CCC(=O)N(Cc2ccccc2C#N)Cc2ccccc2C#N)c1
InChIInChI=1S/C31H29N3O3/c1-3-37-31(36)17-14-24-13-12-23(2)25(18-24)15-16-30(35)34(21-28-10-6-4-8-26(28)19-32)22-29-11-7-5-9-27(29)20-33/h4-14,17-18H,3,15-16,21-22H2,1-2H3/b17-14+
InChIKeyZMULSHJUPZHQDO-SAPNQHFASA-N
MW491.59 g/mol
LogP5.48
Rot. Bonds10

About ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate

ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate (PubChem CID 175445949) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate
PubChem CID175445949
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Nameethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C)c(CCC(=O)N(Cc2ccccc2C#N)Cc2ccccc2C#N)c1
InChIInChI=1S/C31H29N3O3/c1-3-37-31(36)17-14-24-13-12-23(2)25(18-24)15-16-30(35)34(21-28-10-6-4-8-26(28)19-32)22-29-11-7-5-9-27(29)20-33/h4-14,17-18H,3,15-16,21-22H2,1-2H3/b17-14+
InChIKeyZMULSHJUPZHQDO-SAPNQHFASA-N
XLogP5.48
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(2-cyanophenyl)methyl]-N-ethylcarbamate
CID 61355544
(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887692
(2-cyanophenyl)methyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3886544
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
(2-cyanophenyl)methyl (E)-3-(2-methylphenyl)prop-2-enoate
CID 8559782
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate
CID 101402562
ethyl (E)-3-[3-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684640
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
(2-cyanophenyl)methyl (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8887629

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate (CID 175445949) is ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(C)c(CCC(=O)N(Cc2ccccc2C#N)Cc2ccccc2C#N)c1.
What is the InChIKey of ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate?
The InChIKey is ZMULSHJUPZHQDO-SAPNQHFASA-N. The full InChI is InChI=1S/C31H29N3O3/c1-3-37-31(36)17-14-24-13-12-23(2)25(18-24)15-16-30(35)34(21-28-10-6-4-8-26(28)19-32)22-29-11-7-5-9-27(29)20-33/h4-14,17-18H,3,15-16,21-22H2,1-2H3/b17-14+.
What are the key properties of ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate?
ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate has a molecular weight of 491.59 g/mol, XLogP of 5.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[3-[bis[(2-cyanophenyl)methyl]amino]-3-oxopropyl]-4-methylphenyl]prop-2-enoate is sourced from PubChem (CID 175445949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).