methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate

C18H16O3 — CID 58406511

IUPACmethyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccccc1)=CCCO2
InChIInChI=1S/C18H16O3/c1-20-18(19)14-9-10-17-16(12-14)15(8-5-11-21-17)13-6-3-2-4-7-13/h2-4,6-10,12H,5,11H2,1H3
InChIKeyISAIOZKGJJCEKH-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.69
Rot. Bonds2

About methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate

methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate (PubChem CID 58406511) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate
PubChem CID58406511
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Namemethyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(c1ccccc1)=CCCO2
InChIInChI=1S/C18H16O3/c1-20-18(19)14-9-10-17-16(12-14)15(8-5-11-21-17)13-6-3-2-4-7-13/h2-4,6-10,12H,5,11H2,1H3
InChIKeyISAIOZKGJJCEKH-UHFFFAOYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methylphenyl)-2,3-dihydro-1-benzoxepine-7-carboxylic acid
CID 58406996
methyl 4-(3,5-difluorophenyl)-2H-chromene-6-carboxylate
CID 58406748
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 8-(3-acetylphenyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407405
(5S,11Z)-N,N-diethyl-5-methyl-12-phenyl-2-oxabicyclo[11.4.0]heptadeca-1(13),11,14,16-tetraene-15-carboxamide
CID 143642738
methyl 9-methyl-6,7-dihydrobenzo[d][1]benzoxepine-2-carboxylate
CID 118654720
methyl 4-methoxy-3-phenylbenzoate
CID 11010121
methyl 4-(2-chloro-6-methoxyphenyl)-2H-chromene-6-carboxylate
CID 70895512
methyl 8-(4-nitrophenyl)-5,6-dihydronaphthalene-2-carboxylate
CID 58407020
methyl 3-(2,3-dihydro-1-benzofuran-5-yl)benzoate
CID 4131960
N-(diaminomethylidene)-4-phenyl-2H-chromene-6-carboxamide
CID 58407018
methyl 4-oxo-2,3-dihydrochromene-7-carboxylate
CID 11769654

Frequently Asked Questions

What is the IUPAC name of methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate?
The IUPAC name of methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate (CID 58406511) is methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate.
What is the SMILES notation for methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate?
The canonical SMILES for methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate is COC(=O)c1ccc2c(c1)C(c1ccccc1)=CCCO2.
What is the InChIKey of methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate?
The InChIKey is ISAIOZKGJJCEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-20-18(19)14-9-10-17-16(12-14)15(8-5-11-21-17)13-6-3-2-4-7-13/h2-4,6-10,12H,5,11H2,1H3.
What are the key properties of methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate?
methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-phenyl-2,3-dihydro-1-benzoxepine-7-carboxylate is sourced from PubChem (CID 58406511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).