benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C32H30FNO6 — CID 167111122

IUPACbenzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(C(=O)NC3C4C=CC(C4)C3C(=O)OCc3ccccc3)c(OC)cc2F)cc1
InChIInChI=1S/C32H30FNO6/c1-3-39-31(36)21-11-9-20(10-12-21)24-16-25(27(38-2)17-26(24)33)30(35)34-29-23-14-13-22(15-23)28(29)32(37)40-18-19-7-5-4-6-8-19/h4-14,16-17,22-23,28-29H,3,15,18H2,1-2H3,(H,34,35)
InChIKeyDBYIZLUNCRDRLQ-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.34
Rot. Bonds9

About benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 167111122) has the molecular formula C32H30FNO6 and a molecular weight of 543.59 g/mol. Its IUPAC name is benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID167111122
Molecular FormulaC32H30FNO6
Molecular Weight543.59 g/mol
Exact Mass543.21
IUPAC Namebenzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2cc(C(=O)NC3C4C=CC(C4)C3C(=O)OCc3ccccc3)c(OC)cc2F)cc1
InChIInChI=1S/C32H30FNO6/c1-3-39-31(36)21-11-9-20(10-12-21)24-16-25(27(38-2)17-26(24)33)30(35)34-29-23-14-13-22(15-23)28(29)32(37)40-18-19-7-5-4-6-8-19/h4-14,16-17,22-23,28-29H,3,15,18H2,1-2H3,(H,34,35)
InChIKeyDBYIZLUNCRDRLQ-UHFFFAOYSA-N
XLogP5.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

benzyl (1R,3S,4S)-3-[[4-fluoro-2-methoxy-5-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 163395099
(1S,2S,3R,4R)-3-[[5-(4-ethylphenyl)-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 167398392
ethyl 3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164670189
4-[5-[[(1S,2S,3R,4R)-3-[(3-cyano-4-fluorophenyl)carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-2-fluoro-4-methoxyphenyl]benzoic acid
CID 167398327
tert-butyl 4-[2-fluoro-5-[[3-[[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]-4-methoxyphenyl]benzoate
CID 167110856
benzyl (1S,2S,3R,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101268069
methyl (2S,3R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58339576
methyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59847813
5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]hept-5-enyl]carbamoyl]phenyl]pyridine-2-carboxylic acid
CID 167398374
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
methyl 3-[[4-cyano-2-methoxy-5-[4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 167111107
ethyl (1S,4R)-3-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 130456883

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 167111122) is benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)c1ccc(-c2cc(C(=O)NC3C4C=CC(C4)C3C(=O)OCc3ccccc3)c(OC)cc2F)cc1.
What is the InChIKey of benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DBYIZLUNCRDRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FNO6/c1-3-39-31(36)21-11-9-20(10-12-21)24-16-25(27(38-2)17-26(24)33)30(35)34-29-23-14-13-22(15-23)28(29)32(37)40-18-19-7-5-4-6-8-19/h4-14,16-17,22-23,28-29H,3,15,18H2,1-2H3,(H,34,35).
What are the key properties of benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 543.59 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[5-(4-ethoxycarbonylphenyl)-4-fluoro-2-methoxybenzoyl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 167111122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).