ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate

C26H25BrNO3PS — CID 102284294

IUPACethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1CC(NP(=S)(c2ccccc2)c2ccccc2)c2cc(Br)ccc2O1
InChIInChI=1S/C26H25BrNO3PS/c1-2-30-26(29)16-14-20-18-24(23-17-19(27)13-15-25(23)31-20)28-32(33,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,20,24H,2,18H2,1H3,(H,28,33)/b16-14+
InChIKeyNWFHVZBFJBFJQV-JQIJEIRASA-N
MW542.44 g/mol
LogP5.40
Rot. Bonds7

About ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate

ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate (PubChem CID 102284294) has the molecular formula C26H25BrNO3PS and a molecular weight of 542.44 g/mol. Its IUPAC name is ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate
PubChem CID102284294
Molecular FormulaC26H25BrNO3PS
Molecular Weight542.44 g/mol
Exact Mass541.05
IUPAC Nameethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1CC(NP(=S)(c2ccccc2)c2ccccc2)c2cc(Br)ccc2O1
InChIInChI=1S/C26H25BrNO3PS/c1-2-30-26(29)16-14-20-18-24(23-17-19(27)13-15-25(23)31-20)28-32(33,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,20,24H,2,18H2,1H3,(H,28,33)/b16-14+
InChIKeyNWFHVZBFJBFJQV-JQIJEIRASA-N
XLogP5.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate (CID 102284294) is ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate is CCOC(=O)/C=C/C1CC(NP(=S)(c2ccccc2)c2ccccc2)c2cc(Br)ccc2O1.
What is the InChIKey of ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate?
The InChIKey is NWFHVZBFJBFJQV-JQIJEIRASA-N. The full InChI is InChI=1S/C26H25BrNO3PS/c1-2-30-26(29)16-14-20-18-24(23-17-19(27)13-15-25(23)31-20)28-32(33,21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-17,20,24H,2,18H2,1H3,(H,28,33)/b16-14+.
What are the key properties of ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate?
ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate has a molecular weight of 542.44 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate is sourced from PubChem (CID 102284294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).