methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate

C23H27NO7 — CID 51045822

IUPACmethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate
SMILESCCOc1cc(C(=O)OC)cc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1OCC
InChIInChI=1S/C23H27NO7/c1-6-30-21-14-16(23(26)29-5)12-17(22(21)31-7-2)24-11-10-18(25)15-8-9-19(27-3)20(13-15)28-4/h8-14,24H,6-7H2,1-5H3/b11-10+
InChIKeyRCRIHMNMPYHMRO-ZHACJKMWSA-N
MW429.47 g/mol
LogP4.10
Rot. Bonds11

About methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate

methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate (PubChem CID 51045822) has the molecular formula C23H27NO7 and a molecular weight of 429.47 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate
PubChem CID51045822
Molecular FormulaC23H27NO7
Molecular Weight429.47 g/mol
Exact Mass429.18
IUPAC Namemethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate
SMILESCCOc1cc(C(=O)OC)cc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1OCC
InChIInChI=1S/C23H27NO7/c1-6-30-21-14-16(23(26)29-5)12-17(22(21)31-7-2)24-11-10-18(25)15-8-9-19(27-3)20(13-15)28-4/h8-14,24H,6-7H2,1-5H3/b11-10+
InChIKeyRCRIHMNMPYHMRO-ZHACJKMWSA-N
XLogP4.10
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate with MolForge

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Related Compounds

dimethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 51045820
dimethyl 2-[[(E)-3-(4-ethoxyphenyl)-3-oxoprop-1-enyl]amino]benzene-1,4-dicarboxylate
CID 46858592
ethyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2287929
(E)-3-(2,3-dichloroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2289698
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045841
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
(E)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)prop-2-en-1-one
CID 2290472
1-(3,4-dimethoxyphenyl)-3-(2-methoxy-4-nitroanilino)prop-2-en-1-one
CID 2909255
(E)-3-(3,4-difluoroanilino)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 51045827
(E)-1-(3,4-dimethoxyphenyl)-3-(4-methylsulfonylanilino)prop-2-en-1-one
CID 51045845
3,4,5-triethoxy-N'-(3-ethoxy-4-methoxybenzoyl)benzohydrazide
CID 24537475
(E)-1-(3,4-dimethoxyphenyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-en-1-one
CID 8859171

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate?
The IUPAC name of methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate (CID 51045822) is methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate.
What is the SMILES notation for methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate?
The canonical SMILES for methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate is CCOc1cc(C(=O)OC)cc(N/C=C/C(=O)c2ccc(OC)c(OC)c2)c1OCC.
What is the InChIKey of methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate?
The InChIKey is RCRIHMNMPYHMRO-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H27NO7/c1-6-30-21-14-16(23(26)29-5)12-17(22(21)31-7-2)24-11-10-18(25)15-8-9-19(27-3)20(13-15)28-4/h8-14,24H,6-7H2,1-5H3/b11-10+.
What are the key properties of methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate?
methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate has a molecular weight of 429.47 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]amino]-4,5-diethoxybenzoate is sourced from PubChem (CID 51045822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).