ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate

C28H26BrClO3 — CID 174264573

IUPACethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate
SMILESCCOC(=O)C1(C(CCBr)c2ccco2)CC=Cc2ccc3c(c21)CCc1c(Cl)cccc1-3
InChIInChI=1S/C28H26BrClO3/c1-2-32-27(31)28(23(14-16-29)25-9-5-17-33-25)15-4-6-18-10-11-20-19-7-3-8-24(30)21(19)12-13-22(20)26(18)28/h3-11,17,23H,2,12-16H2,1H3
InChIKeyTXNWQOQIHMERKY-UHFFFAOYSA-N
MW525.87 g/mol
LogP7.49
Rot. Bonds6

About ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate

ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate (PubChem CID 174264573) has the molecular formula C28H26BrClO3 and a molecular weight of 525.87 g/mol. Its IUPAC name is ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate
PubChem CID174264573
Molecular FormulaC28H26BrClO3
Molecular Weight525.87 g/mol
Exact Mass524.08
IUPAC Nameethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate
SMILESCCOC(=O)C1(C(CCBr)c2ccco2)CC=Cc2ccc3c(c21)CCc1c(Cl)cccc1-3
InChIInChI=1S/C28H26BrClO3/c1-2-32-27(31)28(23(14-16-29)25-9-5-17-33-25)15-4-6-18-10-11-20-19-7-3-8-24(30)21(19)12-13-22(20)26(18)28/h3-11,17,23H,2,12-16H2,1H3
InChIKeyTXNWQOQIHMERKY-UHFFFAOYSA-N
XLogP7.49
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.87
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate?
The IUPAC name of ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate (CID 174264573) is ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate.
What is the SMILES notation for ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate?
The canonical SMILES for ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate is CCOC(=O)C1(C(CCBr)c2ccco2)CC=Cc2ccc3c(c21)CCc1c(Cl)cccc1-3.
What is the InChIKey of ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate?
The InChIKey is TXNWQOQIHMERKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrClO3/c1-2-32-27(31)28(23(14-16-29)25-9-5-17-33-25)15-4-6-18-10-11-20-19-7-3-8-24(30)21(19)12-13-22(20)26(18)28/h3-11,17,23H,2,12-16H2,1H3.
What are the key properties of ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate?
ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate has a molecular weight of 525.87 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-bromo-1-(furan-2-yl)propyl]-7-chloro-5,6-dihydro-3H-chrysene-4-carboxylate is sourced from PubChem (CID 174264573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).