ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate

C30H28BrNO4 — CID 10280672

IUPACethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate
SMILESCCOC(=O)C1OC(c2ccccc2)=CC2C(=O)N(Cc3ccc(Br)cc3)C(Cc3ccccc3)C21
InChIInChI=1S/C30H28BrNO4/c1-2-35-30(34)28-27-24(18-26(36-28)22-11-7-4-8-12-22)29(33)32(19-21-13-15-23(31)16-14-21)25(27)17-20-9-5-3-6-10-20/h3-16,18,24-25,27-28H,2,17,19H2,1H3
InChIKeyPNRRYAIOCBRBTC-UHFFFAOYSA-N
MW546.46 g/mol
LogP5.64
Rot. Bonds7

About ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate

ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate (PubChem CID 10280672) has the molecular formula C30H28BrNO4 and a molecular weight of 546.46 g/mol. Its IUPAC name is ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate
PubChem CID10280672
Molecular FormulaC30H28BrNO4
Molecular Weight546.46 g/mol
Exact Mass545.12
IUPAC Nameethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate
SMILESCCOC(=O)C1OC(c2ccccc2)=CC2C(=O)N(Cc3ccc(Br)cc3)C(Cc3ccccc3)C21
InChIInChI=1S/C30H28BrNO4/c1-2-35-30(34)28-27-24(18-26(36-28)22-11-7-4-8-12-22)29(33)32(19-21-13-15-23(31)16-14-21)25(27)17-20-9-5-3-6-10-20/h3-16,18,24-25,27-28H,2,17,19H2,1H3
InChIKeyPNRRYAIOCBRBTC-UHFFFAOYSA-N
XLogP5.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate?
The IUPAC name of ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate (CID 10280672) is ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate?
The canonical SMILES for ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate is CCOC(=O)C1OC(c2ccccc2)=CC2C(=O)N(Cc3ccc(Br)cc3)C(Cc3ccccc3)C21.
What is the InChIKey of ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate?
The InChIKey is PNRRYAIOCBRBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrNO4/c1-2-35-30(34)28-27-24(18-26(36-28)22-11-7-4-8-12-22)29(33)32(19-21-13-15-23(31)16-14-21)25(27)17-20-9-5-3-6-10-20/h3-16,18,24-25,27-28H,2,17,19H2,1H3.
What are the key properties of ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate?
ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate has a molecular weight of 546.46 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-2-[(4-bromophenyl)methyl]-1-oxo-6-phenyl-3,3a,4,7a-tetrahydropyrano[3,4-c]pyrrole-4-carboxylate is sourced from PubChem (CID 10280672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).