(Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid

C21H22O6 — CID 68675034

IUPAC(Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid
SMILESCOC(=O)/C(=C\c1cc(C)c(OCc2ccccc2)c(OC)c1)CC(=O)O
InChIInChI=1S/C21H22O6/c1-14-9-16(10-17(12-19(22)23)21(24)26-3)11-18(25-2)20(14)27-13-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,22,23)/b17-10-
InChIKeyZVMNNEPHPXHXAD-YVLHZVERSA-N
MW370.40 g/mol
LogP3.61
Rot. Bonds8

About (Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid

(Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid (PubChem CID 68675034) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid
PubChem CID68675034
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid
SMILESCOC(=O)/C(=C\c1cc(C)c(OCc2ccccc2)c(OC)c1)CC(=O)O
InChIInChI=1S/C21H22O6/c1-14-9-16(10-17(12-19(22)23)21(24)26-3)11-18(25-2)20(14)27-13-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,22,23)/b17-10-
InChIKeyZVMNNEPHPXHXAD-YVLHZVERSA-N
XLogP3.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-methoxycarbonyl-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 68858206
3-(5-formyl-3-methoxy-2-phenylmethoxyphenoxy)-5-methoxy-4-phenylmethoxybenzaldehyde
CID 102236097
(E)-2-cyano-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 9398441
5-bromo-1-methoxy-3-methyl-2-phenylmethoxybenzene
CID 67273337
(Z)-4-(3-chloro-4-hydroxy-5-methylphenyl)-3-methoxycarbonylbut-3-enoic acid
CID 68674188
benzyl (Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6388789
N-[(E)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-phenylacetamide
CID 59185880
benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6211755
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)-(2,6-dimethylphenyl)methanone
CID 22719952
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
2-benzamido-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 4772635

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid?
The IUPAC name of (Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid (CID 68675034) is (Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid.
What is the SMILES notation for (Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid?
The canonical SMILES for (Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid is COC(=O)/C(=C\c1cc(C)c(OCc2ccccc2)c(OC)c1)CC(=O)O.
What is the InChIKey of (Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid?
The InChIKey is ZVMNNEPHPXHXAD-YVLHZVERSA-N. The full InChI is InChI=1S/C21H22O6/c1-14-9-16(10-17(12-19(22)23)21(24)26-3)11-18(25-2)20(14)27-13-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,22,23)/b17-10-.
What are the key properties of (Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid?
(Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid has a molecular weight of 370.40 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxycarbonyl-4-(3-methoxy-5-methyl-4-phenylmethoxyphenyl)but-3-enoic acid is sourced from PubChem (CID 68675034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).