benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate

C29H24BrNO5 — CID 122368656

IUPACbenzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@]1(C(=O)OCc2ccccc2)C[C@@](C#N)(C(=O)c2ccco2)[C@H](c2ccc(Br)cc2)CC1=O
InChIInChI=1S/C29H24BrNO5/c1-2-14-28(27(34)36-17-20-7-4-3-5-8-20)18-29(19-31,26(33)24-9-6-15-35-24)23(16-25(28)32)21-10-12-22(30)13-11-21/h2-13,15,23H,1,14,16-18H2/t23-,28-,29-/m0/s1
InChIKeyPCGGEYVNQBVWSX-OIFPXGRLSA-N
MW546.42 g/mol
LogP6.19
Rot. Bonds8

About benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate

benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 122368656) has the molecular formula C29H24BrNO5 and a molecular weight of 546.42 g/mol. Its IUPAC name is benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID122368656
Molecular FormulaC29H24BrNO5
Molecular Weight546.42 g/mol
Exact Mass545.08
IUPAC Namebenzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CC[C@]1(C(=O)OCc2ccccc2)C[C@@](C#N)(C(=O)c2ccco2)[C@H](c2ccc(Br)cc2)CC1=O
InChIInChI=1S/C29H24BrNO5/c1-2-14-28(27(34)36-17-20-7-4-3-5-8-20)18-29(19-31,26(33)24-9-6-15-35-24)23(16-25(28)32)21-10-12-22(30)13-11-21/h2-13,15,23H,1,14,16-18H2/t23-,28-,29-/m0/s1
InChIKeyPCGGEYVNQBVWSX-OIFPXGRLSA-N
XLogP6.19
TPSA97.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
benzyl (4S,5R)-4-(4-bromophenyl)-5-cyano-5-hexanoyl-2-hydroxycyclohexene-1-carboxylate
CID 122368657
cis-(2R,4S)-4-(4-bromophenyl)-2-ethenyl-2-phenylmethoxycyclopentan-1-one
CID 134940869
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
CID 118960435
dibenzyl (4S)-1-(4-bromophenyl)-4-methyl-6-oxopiperidine-3,3-dicarboxylate
CID 102129996
benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate
CID 146204157
benzyl 3-(furan-2-yl)hex-5-enoate
CID 134916819
benzyl 4-(4-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4996470
benzyl 2-(furan-2-yl)acetate
CID 11447250
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
benzyl 6-bromo-2-chloro-3-oxo-1H-indene-2-carboxylate
CID 134844255
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate (CID 122368656) is benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate is C=CC[C@]1(C(=O)OCc2ccccc2)C[C@@](C#N)(C(=O)c2ccco2)[C@H](c2ccc(Br)cc2)CC1=O.
What is the InChIKey of benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is PCGGEYVNQBVWSX-OIFPXGRLSA-N. The full InChI is InChI=1S/C29H24BrNO5/c1-2-14-28(27(34)36-17-20-7-4-3-5-8-20)18-29(19-31,26(33)24-9-6-15-35-24)23(16-25(28)32)21-10-12-22(30)13-11-21/h2-13,15,23H,1,14,16-18H2/t23-,28-,29-/m0/s1.
What are the key properties of benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 546.42 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4S,5R)-4-(4-bromophenyl)-5-cyano-5-(furan-2-carbonyl)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 122368656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).