4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one

C26H30O5 — CID 67602407

IUPAC4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one
SMILESCOc1ccc(C(=CC(C)=O)c2ccc(OC34CCC(OC)(CC3)C4)cc2)cc1OC
InChIInChI=1S/C26H30O5/c1-18(27)15-22(20-7-10-23(28-2)24(16-20)29-3)19-5-8-21(9-6-19)31-26-13-11-25(17-26,30-4)12-14-26/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyBFIDACNRCXVVCD-UHFFFAOYSA-N
MW422.52 g/mol
LogP5.20
Rot. Bonds8

About 4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one

4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one (PubChem CID 67602407) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one
PubChem CID67602407
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one
SMILESCOc1ccc(C(=CC(C)=O)c2ccc(OC34CCC(OC)(CC3)C4)cc2)cc1OC
InChIInChI=1S/C26H30O5/c1-18(27)15-22(20-7-10-23(28-2)24(16-20)29-3)19-5-8-21(9-6-19)31-26-13-11-25(17-26,30-4)12-14-26/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyBFIDACNRCXVVCD-UHFFFAOYSA-N
XLogP5.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one 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

4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
4-(3,4-dimethoxyphenyl)-4-(3,5-dimethoxyphenyl)but-3-en-2-one
CID 69203662
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475
(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
(Z)-3-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)prop-2-enoic acid
CID 19421560
3,3-bis(3,4-dimethoxyphenyl)prop-2-enal
CID 14347231
1,2-dimethoxy-4-[(E)-1-phenylprop-1-enyl]benzene
CID 59021042
(E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19861775
(3,4-dimethoxyphenyl)-(4-propylpiperidin-4-yl)methanone
CID 116569157
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19421636
N-(2,2-dimethoxyethyl)-3,4-dimethoxy-N-methylbenzamide
CID 3340367

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one (CID 67602407) is 4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one is COc1ccc(C(=CC(C)=O)c2ccc(OC34CCC(OC)(CC3)C4)cc2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one?
The InChIKey is BFIDACNRCXVVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O5/c1-18(27)15-22(20-7-10-23(28-2)24(16-20)29-3)19-5-8-21(9-6-19)31-26-13-11-25(17-26,30-4)12-14-26/h5-10,15-16H,11-14,17H2,1-4H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one?
4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one has a molecular weight of 422.52 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-4-[4-[(4-methoxy-1-bicyclo[2.2.1]heptanyl)oxy]phenyl]but-3-en-2-one is sourced from PubChem (CID 67602407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).