methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate

C21H22O5 — CID 86169372

IUPACmethyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate
SMILESCOC(=O)CCC(C=O)=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H22O5/c1-24-18-9-4-15(5-10-18)21(16-6-11-19(25-2)12-7-16)17(14-22)8-13-20(23)26-3/h4-7,9-12,14H,8,13H2,1-3H3
InChIKeyGZQMAWPZPUFHQX-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.66
Rot. Bonds8

About methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate

methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate (PubChem CID 86169372) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate
PubChem CID86169372
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namemethyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate
SMILESCOC(=O)CCC(C=O)=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C21H22O5/c1-24-18-9-4-15(5-10-18)21(16-6-11-19(25-2)12-7-16)17(14-22)8-13-20(23)26-3/h4-7,9-12,14H,8,13H2,1-3H3
InChIKeyGZQMAWPZPUFHQX-UHFFFAOYSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-methoxyiminomethyl]-5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 139610639
methyl 6-(hydroxyiminomethyl)-7,7-bis(4-methoxyphenyl)hept-6-enoate
CID 139610660
methyl 5,5-bis(4-methoxyphenyl)pent-4-enoate
CID 86169370
4-O-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 1-O-methyl butanedioate
CID 44543072
2,3,3-tris(4-methoxyphenyl)prop-2-enal
CID 13400445
methyl 3-[(4-methoxybenzoyl)-methylamino]propanoate
CID 54980118
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
methyl 4,4-bis(4-methoxyphenyl)pentanoate
CID 118933680
methyl (Z)-7-amino-7-(4-methoxyphenyl)hept-6-enoate
CID 163449176
5-methoxy-2-[(4-methoxybenzoyl)amino]-5-oxopentanoic acid
CID 82780991
methyl 3-[[4-(4-methoxyphenoxy)benzoyl]amino]propanoate
CID 46989444
formic acid;methyl 4-methoxybenzoate
CID 159779883

Frequently Asked Questions

What is the IUPAC name of methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate?
The IUPAC name of methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate (CID 86169372) is methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate.
What is the SMILES notation for methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate?
The canonical SMILES for methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate is COC(=O)CCC(C=O)=C(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate?
The InChIKey is GZQMAWPZPUFHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-24-18-9-4-15(5-10-18)21(16-6-11-19(25-2)12-7-16)17(14-22)8-13-20(23)26-3/h4-7,9-12,14H,8,13H2,1-3H3.
What are the key properties of methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate?
methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate has a molecular weight of 354.40 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-formyl-5,5-bis(4-methoxyphenyl)pent-4-enoate is sourced from PubChem (CID 86169372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).