butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate

C24H26N2O4 — CID 2130582

IUPACbutyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccccc2OC(C)C)cc1
InChIInChI=1S/C24H26N2O4/c1-4-5-14-29-24(28)18-10-12-21(13-11-18)26-23(27)20(16-25)15-19-8-6-7-9-22(19)30-17(2)3/h6-13,15,17H,4-5,14H2,1-3H3,(H,26,27)/b20-15-
InChIKeyQKRPNJRYBAYACB-HKWRFOASSA-N
MW406.48 g/mol
LogP4.98
Rot. Bonds9

About butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate

butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate (PubChem CID 2130582) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
PubChem CID2130582
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namebutyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccccc2OC(C)C)cc1
InChIInChI=1S/C24H26N2O4/c1-4-5-14-29-24(28)18-10-12-21(13-11-18)26-23(27)20(16-25)15-19-8-6-7-9-22(19)30-17(2)3/h6-13,15,17H,4-5,14H2,1-3H3,(H,26,27)/b20-15-
InChIKeyQKRPNJRYBAYACB-HKWRFOASSA-N
XLogP4.98
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206665
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2790014
butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
CID 3599757
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485
pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 3767883
ethyl 4-[[(E)-2-cyano-3-naphthalen-1-ylprop-2-enoyl]amino]benzoate
CID 2094943
cyclohexyl 4-[[(E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19206667
(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972150
ethyl 4-[[(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130588
(E)-2-cyano-N-(2-methoxyethyl)-3-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 2423454
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enamide
CID 78786054
butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126069717

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate (CID 2130582) is butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccccc2OC(C)C)cc1.
What is the InChIKey of butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is QKRPNJRYBAYACB-HKWRFOASSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-5-14-29-24(28)18-10-12-21(13-11-18)26-23(27)20(16-25)15-19-8-6-7-9-22(19)30-17(2)3/h6-13,15,17H,4-5,14H2,1-3H3,(H,26,27)/b20-15-.
What are the key properties of butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate?
butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 406.48 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2130582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).