1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate

C38H36ClFN2O10 — CID 172848376

IUPAC1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate
SMILESFc1cc(Cl)cc(CO[C@@H]2COc3ccccc3[C@H]2N2CCNCC2)c1.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22ClFN2O2.C18H14O8/c21-15-9-14(10-16(22)11-15)12-25-19-13-26-18-4-2-1-3-17(18)20(19)24-7-5-23-6-8-24;19-13(17(23)25-15(21)11-7-3-1-4-8-11)14(20)18(24)26-16(22)12-9-5-2-6-10-12/h1-4,9-11,19-20,23H,5-8,12-13H2;1-10,13-14,19-20H/t19-,20-;/m1./s1
InChIKeyXSSIQFHVIBVXPN-GZJHNZOKSA-N
MW735.16 g/mol
LogP3.88
Rot. Bonds9

About 1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate

1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate (PubChem CID 172848376) has the molecular formula C38H36ClFN2O10 and a molecular weight of 735.16 g/mol. Its IUPAC name is 1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate
PubChem CID172848376
Molecular FormulaC38H36ClFN2O10
Molecular Weight735.16 g/mol
Exact Mass734.20
IUPAC Name1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate
SMILESFc1cc(Cl)cc(CO[C@@H]2COc3ccccc3[C@H]2N2CCNCC2)c1.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22ClFN2O2.C18H14O8/c21-15-9-14(10-16(22)11-15)12-25-19-13-26-18-4-2-1-3-17(18)20(19)24-7-5-23-6-8-24;19-13(17(23)25-15(21)11-7-3-1-4-8-11)14(20)18(24)26-16(22)12-9-5-2-6-10-12/h1-4,9-11,19-20,23H,5-8,12-13H2;1-10,13-14,19-20H/t19-,20-;/m1./s1
InChIKeyXSSIQFHVIBVXPN-GZJHNZOKSA-N
XLogP3.88
TPSA160.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.16
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate?
The IUPAC name of 1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate (CID 172848376) is 1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate?
The canonical SMILES for 1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate is Fc1cc(Cl)cc(CO[C@@H]2COc3ccccc3[C@H]2N2CCNCC2)c1.O=C(OC(=O)C(O)C(O)C(=O)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate?
The InChIKey is XSSIQFHVIBVXPN-GZJHNZOKSA-N. The full InChI is InChI=1S/C20H22ClFN2O2.C18H14O8/c21-15-9-14(10-16(22)11-15)12-25-19-13-26-18-4-2-1-3-17(18)20(19)24-7-5-23-6-8-24;19-13(17(23)25-15(21)11-7-3-1-4-8-11)14(20)18(24)26-16(22)12-9-5-2-6-10-12/h1-4,9-11,19-20,23H,5-8,12-13H2;1-10,13-14,19-20H/t19-,20-;/m1./s1.
What are the key properties of 1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate?
1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate has a molecular weight of 735.16 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate is sourced from PubChem (CID 172848376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).