methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate

C18H19NO3 — CID 143762527

IUPACmethyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate
SMILESC=N/C=C\C=C(/C)C1=CC(C)Oc2ccc(C(=O)OC)cc21
InChIInChI=1S/C18H19NO3/c1-12(6-5-9-19-3)15-10-13(2)22-17-8-7-14(11-16(15)17)18(20)21-4/h5-11,13H,3H2,1-2,4H3/b9-5-,12-6+
InChIKeyXLTFUSYPBIIRFR-JBSCERNYSA-N
MW297.35 g/mol
LogP3.80
Rot. Bonds4

About methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate

methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate (PubChem CID 143762527) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate
PubChem CID143762527
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate
SMILESC=N/C=C\C=C(/C)C1=CC(C)Oc2ccc(C(=O)OC)cc21
InChIInChI=1S/C18H19NO3/c1-12(6-5-9-19-3)15-10-13(2)22-17-8-7-14(11-16(15)17)18(20)21-4/h5-11,13H,3H2,1-2,4H3/b9-5-,12-6+
InChIKeyXLTFUSYPBIIRFR-JBSCERNYSA-N
XLogP3.80
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate with MolForge

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Related Compounds

methyl 4-(2,6-dichlorophenyl)-2-methyl-2H-chromene-6-carboxylate
CID 58407399
methyl 4-(2-fluoro-6-methylphenyl)-2-methyl-2H-chromene-6-carboxylate
CID 58406932
methyl 4-(2-iodo-3-pyridinyl)-2-methyl-2H-chromene-6-carboxylate
CID 88911398
methyl 4-(4,6-difluorocyclohexa-1,3-dien-1-yl)-2-methyl-2H-chromene-6-carboxylate
CID 163448560
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
methyl 2-(2-hydroxyethyl)-3,5-dioxo-1-benzoxepine-7-carboxylate
CID 139792108
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 2-(aminomethyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84628338
(2R,3R)-2-(difluoromethyl)-6-methoxycarbonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 165488195
methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 57332140
methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
CID 46844484

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate?
The IUPAC name of methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate (CID 143762527) is methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate?
The canonical SMILES for methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate is C=N/C=C\C=C(/C)C1=CC(C)Oc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate?
The InChIKey is XLTFUSYPBIIRFR-JBSCERNYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12(6-5-9-19-3)15-10-13(2)22-17-8-7-14(11-16(15)17)18(20)21-4/h5-11,13H,3H2,1-2,4H3/b9-5-,12-6+.
What are the key properties of methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate?
methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-2H-chromene-6-carboxylate is sourced from PubChem (CID 143762527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).