4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate

C20H26O7 — CID 15541286

IUPAC4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate
SMILESCOCOC(=O)C/C(=C\c1ccc(OC2CCCC2)c(OC)c1)C(=O)OC
InChIInChI=1S/C20H26O7/c1-23-13-26-19(21)12-15(20(22)25-3)10-14-8-9-17(18(11-14)24-2)27-16-6-4-5-7-16/h8-11,16H,4-7,12-13H2,1-3H3/b15-10+
InChIKeyLECNZVTZUPEQPL-XNTDXEJSSA-N
MW378.42 g/mol
LogP3.11
Rot. Bonds9

About 4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate

4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate (PubChem CID 15541286) has the molecular formula C20H26O7 and a molecular weight of 378.42 g/mol. Its IUPAC name is 4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate.

Molecular Properties

Compound Name4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate
PubChem CID15541286
Molecular FormulaC20H26O7
Molecular Weight378.42 g/mol
Exact Mass378.17
IUPAC Name4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate
SMILESCOCOC(=O)C/C(=C\c1ccc(OC2CCCC2)c(OC)c1)C(=O)OC
InChIInChI=1S/C20H26O7/c1-23-13-26-19(21)12-15(20(22)25-3)10-14-8-9-17(18(11-14)24-2)27-16-6-4-5-7-16/h8-11,16H,4-7,12-13H2,1-3H3/b15-10+
InChIKeyLECNZVTZUPEQPL-XNTDXEJSSA-N
XLogP3.11
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]butanedioate
CID 85045270
ethyl (Z)-2-bromo-3-(3-cyclopentyloxy-4-methoxyphenyl)prop-2-enoate
CID 11462803
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoate
CID 54463254
4-amino-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]butanamide
CID 119288180
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
ethyl N-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]carbamate
CID 54480255
methyl (2E)-5-(3,4-dimethoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]pent-4-ynoate
CID 122396732
CID 158038981
CID 158038981
(E)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55745702
2-(4-cyclopentyloxy-3-methoxyphenyl)-2-oxoacetic acid
CID 117414713

Frequently Asked Questions

What is the IUPAC name of 4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate?
The IUPAC name of 4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate (CID 15541286) is 4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate.
What is the SMILES notation for 4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate?
The canonical SMILES for 4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate is COCOC(=O)C/C(=C\c1ccc(OC2CCCC2)c(OC)c1)C(=O)OC.
What is the InChIKey of 4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate?
The InChIKey is LECNZVTZUPEQPL-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H26O7/c1-23-13-26-19(21)12-15(20(22)25-3)10-14-8-9-17(18(11-14)24-2)27-16-6-4-5-7-16/h8-11,16H,4-7,12-13H2,1-3H3/b15-10+.
What are the key properties of 4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate?
4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate has a molecular weight of 378.42 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(methoxymethyl) 1-O-methyl (2E)-2-[(4-cyclopentyloxy-3-methoxyphenyl)methylidene]butanedioate is sourced from PubChem (CID 15541286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).