3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C26H24Cl2O6 — CID 155779696

IUPAC3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1OCc1cccc(Cl)c1
InChIInChI=1S/C26H24Cl2O6/c1-30-22-12-16(11-20(28)25(22)34-15-17-6-5-7-19(27)10-17)8-9-21(29)18-13-23(31-2)26(33-4)24(14-18)32-3/h5-14H,15H2,1-4H3
InChIKeyQZMBRKIBRGMKRC-UHFFFAOYSA-N
MW503.38 g/mol
LogP6.50
Rot. Bonds10

About 3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 155779696) has the molecular formula C26H24Cl2O6 and a molecular weight of 503.38 g/mol. Its IUPAC name is 3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID155779696
Molecular FormulaC26H24Cl2O6
Molecular Weight503.38 g/mol
Exact Mass502.09
IUPAC Name3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1OCc1cccc(Cl)c1
InChIInChI=1S/C26H24Cl2O6/c1-30-22-12-16(11-20(28)25(22)34-15-17-6-5-7-19(27)10-17)8-9-21(29)18-13-23(31-2)26(33-4)24(14-18)32-3/h5-14H,15H2,1-4H3
InChIKeyQZMBRKIBRGMKRC-UHFFFAOYSA-N
XLogP6.50
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-chloro-6-methoxy-4-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]methyl]benzamide
CID 155779691
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
3-[3-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoyl]benzamide
CID 155779685
3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4824259
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 6214893
4-[(3-chlorophenyl)methoxy]-3,5-dimethoxybenzoic acid
CID 59303396
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
prop-2-enyl (E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684945
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
3-(3-chloro-4,5-dihydroxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 73390374
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126328524
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 155779696) is 3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc(Cl)c1OCc1cccc(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is QZMBRKIBRGMKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2O6/c1-30-22-12-16(11-20(28)25(22)34-15-17-6-5-7-19(27)10-17)8-9-21(29)18-13-23(31-2)26(33-4)24(14-18)32-3/h5-14H,15H2,1-4H3.
What are the key properties of 3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 503.38 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 155779696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).