methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate

C23H24O6 — CID 122396732

IUPACmethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate
SMILESCOC(=O)/C(=C/c1ccc(OC)c(OC)c1)CC#Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24O6/c1-25-19-11-9-16(14-21(19)27-3)7-6-8-18(23(24)29-5)13-17-10-12-20(26-2)22(15-17)28-4/h9-15H,8H2,1-5H3/b18-13+
InChIKeyIQXYHZVQWWVPFU-QGOAFFKASA-N
MW396.44 g/mol
LogP3.72
Rot. Bonds7

About methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate

methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate (PubChem CID 122396732) has the molecular formula C23H24O6 and a molecular weight of 396.44 g/mol. Its IUPAC name is methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate.

Molecular Properties

Compound Namemethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate
PubChem CID122396732
Molecular FormulaC23H24O6
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Namemethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate
SMILESCOC(=O)/C(=C/c1ccc(OC)c(OC)c1)CC#Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24O6/c1-25-19-11-9-16(14-21(19)27-3)7-6-8-18(23(24)29-5)13-17-10-12-20(26-2)22(15-17)28-4/h9-15H,8H2,1-5H3/b18-13+
InChIKeyIQXYHZVQWWVPFU-QGOAFFKASA-N
XLogP3.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3437873
dimethyl 2-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]butanedioate
CID 85045270
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
1,2-dimethoxy-4-(2-methylprop-1-enyl)benzene
CID 15353455
2-[5-(4-amino-4-oxobut-1-ynyl)-2-methoxyphenyl]acetic acid
CID 170473910
4-[4-(hydroxymethyl)-3-methoxyphenyl]but-3-ynamide
CID 170473321
ethyl 3-(3,4-dimethoxyphenyl)-2-formamidoprop-2-enoate
CID 85438887
4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate
CID 15541286
(2E,3E)-2,3-bis[(3,4-dimethoxyphenyl)methylidene]butanedial
CID 87976000
methyl (E)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate
CID 796992

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate?
The IUPAC name of methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate (CID 122396732) is methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate.
What is the SMILES notation for methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate?
The canonical SMILES for methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate is COC(=O)/C(=C/c1ccc(OC)c(OC)c1)CC#Cc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate?
The InChIKey is IQXYHZVQWWVPFU-QGOAFFKASA-N. The full InChI is InChI=1S/C23H24O6/c1-25-19-11-9-16(14-21(19)27-3)7-6-8-18(23(24)29-5)13-17-10-12-20(26-2)22(15-17)28-4/h9-15H,8H2,1-5H3/b18-13+.
What are the key properties of methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate?
methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate has a molecular weight of 396.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate is sourced from PubChem (CID 122396732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).