(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid

C18H16O6 — CID 90113470

IUPAC(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C)C(=O)O)ccc1OC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H16O6/c1-11(17(20)21)9-12-3-8-15(16(10-12)23-2)24-18(22)13-4-6-14(19)7-5-13/h3-10,19H,1-2H3,(H,20,21)/b11-9+
InChIKeyIFWPCGDZWWYTPV-PKNBQFBNSA-N
MW328.32 g/mol
LogP3.11
Rot. Bonds5

About (E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid

(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid (PubChem CID 90113470) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid
PubChem CID90113470
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid
SMILESCOc1cc(/C=C(\C)C(=O)O)ccc1OC(=O)c1ccc(O)cc1
InChIInChI=1S/C18H16O6/c1-11(17(20)21)9-12-3-8-15(16(10-12)23-2)24-18(22)13-4-6-14(19)7-5-13/h3-10,19H,1-2H3,(H,20,21)/b11-9+
InChIKeyIFWPCGDZWWYTPV-PKNBQFBNSA-N
XLogP3.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[3-methoxy-4-(4-methoxybenzoyl)oxyphenyl]prop-2-enoic acid
CID 56777674
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
3-(4-fluoro-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 123625955
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
3-[4-(6-bromohexoxy)-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 175497353
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 4-chlorobenzoate
CID 19171170
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
3-[4-methoxy-3-(trifluoromethoxy)phenyl]-2-methylprop-2-enoic acid
CID 123489109
3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylprop-2-enoic acid
CID 79727135
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
(E)-3-(4-acetamido-3-methoxyphenyl)-2-methylprop-2-enoic acid
CID 70408340

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid (CID 90113470) is (E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid is COc1cc(/C=C(\C)C(=O)O)ccc1OC(=O)c1ccc(O)cc1.
What is the InChIKey of (E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid?
The InChIKey is IFWPCGDZWWYTPV-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H16O6/c1-11(17(20)21)9-12-3-8-15(16(10-12)23-2)24-18(22)13-4-6-14(19)7-5-13/h3-10,19H,1-2H3,(H,20,21)/b11-9+.
What are the key properties of (E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid has a molecular weight of 328.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 90113470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).