2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid

C19H15NO5 — CID 18998693

IUPAC2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid
SMILESCOC(=O)c1ccc2c(c1)OCc1ccccc1C2C(C#N)C(=O)O
InChIInChI=1S/C19H15NO5/c1-24-19(23)11-6-7-14-16(8-11)25-10-12-4-2-3-5-13(12)17(14)15(9-20)18(21)22/h2-8,15,17H,10H2,1H3,(H,21,22)
InChIKeyQPBPEPOJGWKARU-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.72
Rot. Bonds3

About 2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid

2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid (PubChem CID 18998693) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is 2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid.

Molecular Properties

Compound Name2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid
PubChem CID18998693
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid
SMILESCOC(=O)c1ccc2c(c1)OCc1ccccc1C2C(C#N)C(=O)O
InChIInChI=1S/C19H15NO5/c1-24-19(23)11-6-7-14-16(8-11)25-10-12-4-2-3-5-13(12)17(14)15(9-20)18(21)22/h2-8,15,17H,10H2,1H3,(H,21,22)
InChIKeyQPBPEPOJGWKARU-UHFFFAOYSA-N
XLogP2.72
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid with MolForge

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Related Compounds

methyl 11-(1-cyano-2-ethoxy-2-oxoethyl)-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10338847
methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate
CID 125471253
methyl 11-formamido-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 21162715
methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10339495
methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 155904773
2-methylideneoxirane;methyl 3-methoxybenzoate
CID 174957498
methyl 11-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10321305
methyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-4-carboxylate
CID 139748950
ethyl 11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 13456007
(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362599
methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol
CID 175258960
methyl 11-[2-[(2-methyl-3H-thiophene-2-carbonyl)amino]ethylsulfanyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 67835352

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid?
The IUPAC name of 2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid (CID 18998693) is 2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid.
What is the SMILES notation for 2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid?
The canonical SMILES for 2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid is COC(=O)c1ccc2c(c1)OCc1ccccc1C2C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid?
The InChIKey is QPBPEPOJGWKARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-24-19(23)11-6-7-14-16(8-11)25-10-12-4-2-3-5-13(12)17(14)15(9-20)18(21)22/h2-8,15,17H,10H2,1H3,(H,21,22).
What are the key properties of 2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid?
2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid has a molecular weight of 337.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-(3-methoxycarbonyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)acetic acid is sourced from PubChem (CID 18998693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).