methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate

C18H18O4 — CID 101175930

IUPACmethyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate
SMILESCO/C=C(\C=C/c1ccc2cc(OC)ccc2c1)C(=O)OC
InChIInChI=1S/C18H18O4/c1-20-12-16(18(19)22-3)7-5-13-4-6-15-11-17(21-2)9-8-14(15)10-13/h4-12H,1-3H3/b7-5-,16-12+
InChIKeyNLLGCLRDKNDNCM-BKEVJMRASA-N
MW298.34 g/mol
LogP3.56
Rot. Bonds5

About methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate

methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate (PubChem CID 101175930) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate.

Molecular Properties

Compound Namemethyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate
PubChem CID101175930
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namemethyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate
SMILESCO/C=C(\C=C/c1ccc2cc(OC)ccc2c1)C(=O)OC
InChIInChI=1S/C18H18O4/c1-20-12-16(18(19)22-3)7-5-13-4-6-15-11-17(21-2)9-8-14(15)10-13/h4-12H,1-3H3/b7-5-,16-12+
InChIKeyNLLGCLRDKNDNCM-BKEVJMRASA-N
XLogP3.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-methoxynaphthalen-2-yl)-N,N-dimethylprop-2-enamide
CID 39001200
(E)-N-(3,5-dimethoxyphenyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 9192243
butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
3-(6-methoxynaphthalen-2-yl)-2-methylprop-2-enal
CID 79331403
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
(Z)-4-(6-methoxynaphthalen-2-yl)-3-methylbut-3-en-2-one
CID 103090788
methyl (2E,3E,5E)-2-(methoxymethylidene)-6-(4-methoxyphenyl)-3-methylhexa-3,5-dienoate
CID 6510108
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740438
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methylphenyl)methyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740353
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
(E)-3-(6-methoxynaphthalen-2-yl)-N-[(1R)-1-thiophen-2-ylethyl]prop-2-enamide
CID 26310956

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate?
The IUPAC name of methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate (CID 101175930) is methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate.
What is the SMILES notation for methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate?
The canonical SMILES for methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate is CO/C=C(\C=C/c1ccc2cc(OC)ccc2c1)C(=O)OC.
What is the InChIKey of methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate?
The InChIKey is NLLGCLRDKNDNCM-BKEVJMRASA-N. The full InChI is InChI=1S/C18H18O4/c1-20-12-16(18(19)22-3)7-5-13-4-6-15-11-17(21-2)9-8-14(15)10-13/h4-12H,1-3H3/b7-5-,16-12+.
What are the key properties of methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate?
methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate has a molecular weight of 298.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2E)-2-(methoxymethylidene)-4-(6-methoxynaphthalen-2-yl)but-3-enoate is sourced from PubChem (CID 101175930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).