(1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C23H20O4 — CID 10832367

IUPAC(1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O4/c1-27-23(26)21-17-13-12-16(20(21)22(24)25)19(17)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,16-17,20-21H,1H3,(H,24,25)/t16-,17+,20+,21-/m1/s1
InChIKeyUUEZAOWAJYZNKM-SQBLYHGDSA-N
MW360.41 g/mol
LogP3.79
Rot. Bonds4

About (1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 10832367) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID10832367
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name(1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O4/c1-27-23(26)21-17-13-12-16(20(21)22(24)25)19(17)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,16-17,20-21H,1H3,(H,24,25)/t16-,17+,20+,21-/m1/s1
InChIKeyUUEZAOWAJYZNKM-SQBLYHGDSA-N
XLogP3.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3S,4R)-3-[(4-acetylphenyl)carbamoyl]-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724571
bis[(4-bromophenyl)methyl] (1S,2S,3S,4R)-7-benzhydrylidenebicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11802708
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
methyl 2-[(1S,2S,6S,7S)-10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98070856
methyl 3-(10-benzhydrylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3856530
2,5-diphenyl-6-propoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 21231858
6-(2-methylpropoxycarbonyl)-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 69044895
dimethyl (1R,2R,3R,6S)-3,6-bis(2-nitrophenyl)cyclohex-4-ene-1,2-dicarboxylate
CID 100891322
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
ethane;methoxymethane;methyl benzoate
CID 90999424

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 10832367) is (1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UUEZAOWAJYZNKM-SQBLYHGDSA-N. The full InChI is InChI=1S/C23H20O4/c1-27-23(26)21-17-13-12-16(20(21)22(24)25)19(17)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,16-17,20-21H,1H3,(H,24,25)/t16-,17+,20+,21-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 360.41 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 10832367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).