methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate

C16H20O4 — CID 75307887

IUPACmethyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate
SMILESCOC(=O)CC=C1c2ccccc2OCC(OC)C1C
InChIInChI=1S/C16H20O4/c1-11-12(8-9-16(17)19-3)13-6-4-5-7-14(13)20-10-15(11)18-2/h4-8,11,15H,9-10H2,1-3H3
InChIKeyAPVLMEMJLXYXSR-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.68
Rot. Bonds3

About methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate

methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate (PubChem CID 75307887) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate
PubChem CID75307887
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate
SMILESCOC(=O)CC=C1c2ccccc2OCC(OC)C1C
InChIInChI=1S/C16H20O4/c1-11-12(8-9-16(17)19-3)13-6-4-5-7-14(13)20-10-15(11)18-2/h4-8,11,15H,9-10H2,1-3H3
InChIKeyAPVLMEMJLXYXSR-UHFFFAOYSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate
CID 16758531
2-chloro-N-(3-methoxy-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 146077159
methyl (3E)-3-[(2R,3S)-3,5-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate
CID 101450917
4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepine-3-carboxylic acid
CID 84623806
methyl 2-[4-(aminomethyl)-3-methyl-2,3-dihydrochromen-4-yl]acetate
CID 113422738
dimethyl-(4-oxo-2,3-dihydrochromen-3-yl)sulfanium
CID 22974592
methyl 2-[[4-(ethylamino)-3,4-dihydro-2H-chromen-3-yl]sulfanyl]acetate
CID 64615419
methyl 2-[[4-(benzhydrylideneamino)-3,4-dihydro-2H-chromen-3-yl]oxy]acetate
CID 167482739
3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
CID 135057032
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl 4-(3,4-dihydro-2H-chromen-3-ylamino)-4-oxobutanoate
CID 110751478
methyl 2-[3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
CID 170361134

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate?
The IUPAC name of methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate (CID 75307887) is methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate.
What is the SMILES notation for methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate?
The canonical SMILES for methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate is COC(=O)CC=C1c2ccccc2OCC(OC)C1C.
What is the InChIKey of methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate?
The InChIKey is APVLMEMJLXYXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-11-12(8-9-16(17)19-3)13-6-4-5-7-14(13)20-10-15(11)18-2/h4-8,11,15H,9-10H2,1-3H3.
What are the key properties of methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate?
methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate has a molecular weight of 276.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methoxy-4-methyl-3,4-dihydro-2H-1-benzoxepin-5-ylidene)propanoate is sourced from PubChem (CID 75307887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).