methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate

C17H17ClO7 — CID 71595403

IUPACmethyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(Cl)c(O)c1C(=O)C1C(O)=CC(C)=CC1O
InChIInChI=1S/C17H17ClO7/c1-7-4-9(19)13(10(20)5-7)15(21)12-8(17(23)25-3)6-11(24-2)14(18)16(12)22/h4-6,9,13,19-20,22H,1-3H3
InChIKeyANBFFFVACRFMAW-UHFFFAOYSA-N
MW368.77 g/mol
LogP2.40
Rot. Bonds4

About methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate

methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate (PubChem CID 71595403) has the molecular formula C17H17ClO7 and a molecular weight of 368.77 g/mol. Its IUPAC name is methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate
PubChem CID71595403
Molecular FormulaC17H17ClO7
Molecular Weight368.77 g/mol
Exact Mass368.07
IUPAC Namemethyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(Cl)c(O)c1C(=O)C1C(O)=CC(C)=CC1O
InChIInChI=1S/C17H17ClO7/c1-7-4-9(19)13(10(20)5-7)15(21)12-8(17(23)25-3)6-11(24-2)14(18)16(12)22/h4-6,9,13,19-20,22H,1-3H3
InChIKeyANBFFFVACRFMAW-UHFFFAOYSA-N
XLogP2.40
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate with MolForge

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Related Compounds

(5R)-4-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-3-methoxy-5-methylcyclohex-2-en-1-one
CID 144564146
2,4-dichloro-5-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylbenzoyl)-3-methylphenolate
CID 154586186
methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
CID 26369957
methyl 2-acetyl-5-chloro-3-methoxybenzoate
CID 169313792
methyl 2-acetyl-4-hydroxy-5-methoxybenzoate
CID 58345568
methyl 2,3-difluoro-5-methoxy-4-methylbenzoate
CID 163198256
methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
CID 171013994
2,6-dichloro-3,5-dimethoxybenzoyl chloride
CID 156633344
(5R,6R)-6-(3-chloro-2-hydroxy-4,6-dimethoxybenzoyl)-5-methyl-3-(phenacylamino)cyclohex-2-en-1-one
CID 144564128
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 5-bromo-4-chloro-2-methoxybenzoate
CID 26370082
ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate?
The IUPAC name of methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate (CID 71595403) is methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate.
What is the SMILES notation for methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate?
The canonical SMILES for methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate is COC(=O)c1cc(OC)c(Cl)c(O)c1C(=O)C1C(O)=CC(C)=CC1O.
What is the InChIKey of methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate?
The InChIKey is ANBFFFVACRFMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO7/c1-7-4-9(19)13(10(20)5-7)15(21)12-8(17(23)25-3)6-11(24-2)14(18)16(12)22/h4-6,9,13,19-20,22H,1-3H3.
What are the key properties of methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate?
methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate has a molecular weight of 368.77 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carbonyl)-3-hydroxy-5-methoxybenzoate is sourced from PubChem (CID 71595403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).