4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one

C24H27ClO6 — CID 91264338

IUPAC4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one
SMILESCOc1cc(OC)c(C(=O)C2=C(OCC3=CCC(C)C=C3)CC(=O)CC2C)c(O)c1Cl
InChIInChI=1S/C24H27ClO6/c1-13-5-7-15(8-6-13)12-31-18-10-16(26)9-14(2)20(18)23(27)21-17(29-3)11-19(30-4)22(25)24(21)28/h5,7-8,11,13-14,28H,6,9-10,12H2,1-4H3
InChIKeyMVXAGJFELRHUDD-UHFFFAOYSA-N
MW446.93 g/mol
LogP5.04
Rot. Bonds7

About 4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one

4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one (PubChem CID 91264338) has the molecular formula C24H27ClO6 and a molecular weight of 446.93 g/mol. Its IUPAC name is 4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one
PubChem CID91264338
Molecular FormulaC24H27ClO6
Molecular Weight446.93 g/mol
Exact Mass446.15
IUPAC Name4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one
SMILESCOc1cc(OC)c(C(=O)C2=C(OCC3=CCC(C)C=C3)CC(=O)CC2C)c(O)c1Cl
InChIInChI=1S/C24H27ClO6/c1-13-5-7-15(8-6-13)12-31-18-10-16(26)9-14(2)20(18)23(27)21-17(29-3)11-19(30-4)22(25)24(21)28/h5,7-8,11,13-14,28H,6,9-10,12H2,1-4H3
InChIKeyMVXAGJFELRHUDD-UHFFFAOYSA-N
XLogP5.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.93
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one?
The IUPAC name of 4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one (CID 91264338) is 4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one.
What is the SMILES notation for 4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one?
The canonical SMILES for 4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one is COc1cc(OC)c(C(=O)C2=C(OCC3=CCC(C)C=C3)CC(=O)CC2C)c(O)c1Cl.
What is the InChIKey of 4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one?
The InChIKey is MVXAGJFELRHUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClO6/c1-13-5-7-15(8-6-13)12-31-18-10-16(26)9-14(2)20(18)23(27)21-17(29-3)11-19(30-4)22(25)24(21)28/h5,7-8,11,13-14,28H,6,9-10,12H2,1-4H3.
What are the key properties of 4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one?
4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one has a molecular weight of 446.93 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-[(4-methylcyclohexa-1,5-dien-1-yl)methoxy]cyclohex-3-en-1-one is sourced from PubChem (CID 91264338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).