benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate

C26H24O6 — CID 11059107

IUPACbenzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)c(C(=O)OCc2ccccc2)c1)Oc1ccccc1
InChIInChI=1S/C26H24O6/c1-3-30-26(28)24(32-21-12-8-5-9-13-21)17-20-14-15-23(29-2)22(16-20)25(27)31-18-19-10-6-4-7-11-19/h4-17H,3,18H2,1-2H3/b24-17-
InChIKeyMADMSHRDHCVBNZ-ULJHMMPZSA-N
MW432.47 g/mol
LogP5.04
Rot. Bonds9

About benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate

benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate (PubChem CID 11059107) has the molecular formula C26H24O6 and a molecular weight of 432.47 g/mol. Its IUPAC name is benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namebenzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate
PubChem CID11059107
Molecular FormulaC26H24O6
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Namebenzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate
SMILESCCOC(=O)/C(=C/c1ccc(OC)c(C(=O)OCc2ccccc2)c1)Oc1ccccc1
InChIInChI=1S/C26H24O6/c1-3-30-26(28)24(32-21-12-8-5-9-13-21)17-20-14-15-23(29-2)22(16-20)25(27)31-18-19-10-6-4-7-11-19/h4-17H,3,18H2,1-2H3/b24-17-
InChIKeyMADMSHRDHCVBNZ-ULJHMMPZSA-N
XLogP5.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate 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

benzyl 5-[(Z)-3-ethoxy-2-methoxy-3-oxoprop-1-enyl]-2-methoxybenzoate
CID 11111439
5-(2,3-diethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 91112068
ethyl 2-phenoxy-3-phenylprop-2-enoate
CID 72829048
ethyl 2-[[4-methoxy-3-(1-methylsulfanyl-2-oxo-2-phenylmethoxyethyl)phenyl]methylidene]butanoate
CID 58634018
ethyl (2E)-2-[(3-phenylmethoxyphenyl)methylidene]butanoate
CID 59590524
(Z)-2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 22708434
ethyl 5-ethenyl-2-methoxybenzoate
CID 172649040
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 3-(4-phenylmethoxyphenyl)-2-propan-2-yloxyprop-2-enoate
CID 91601076
2-ethoxy-3-(3-methyl-4-phenylmethoxyphenyl)prop-2-enoic acid;3-methyl-4-phenylmethoxybenzaldehyde
CID 173269771
2-ethoxy-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 69009380
(4-phenylphenyl)methyl 5-chloro-2-methoxybenzoate
CID 7235683

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate?
The IUPAC name of benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate (CID 11059107) is benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate.
What is the SMILES notation for benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate?
The canonical SMILES for benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate is CCOC(=O)/C(=C/c1ccc(OC)c(C(=O)OCc2ccccc2)c1)Oc1ccccc1.
What is the InChIKey of benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate?
The InChIKey is MADMSHRDHCVBNZ-ULJHMMPZSA-N. The full InChI is InChI=1S/C26H24O6/c1-3-30-26(28)24(32-21-12-8-5-9-13-21)17-20-14-15-23(29-2)22(16-20)25(27)31-18-19-10-6-4-7-11-19/h4-17H,3,18H2,1-2H3/b24-17-.
What are the key properties of benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate?
benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate has a molecular weight of 432.47 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[(Z)-3-ethoxy-3-oxo-2-phenoxyprop-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 11059107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).