sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide

C29H28Cl2NNaO5 — CID 143918994

IUPACsodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide
SMILESCc1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.O=CNC1CCC(c2ccc(Cl)cc2)C1.[Na+]
InChIInChI=1S/C17H15ClO4.C12H14ClNO.Na/c1-10-2-4-11(5-3-10)22-16-9-15-13(8-14(16)18)12(17(19)20)6-7-21-15;13-11-4-1-9(2-5-11)10-3-6-12(7-10)14-8-15;/h2-5,8-9,12H,6-7H2,1H3,(H,19,20);1-2,4-5,8,10,12H,3,6-7H2,(H,14,15);/q;;+1/p-1
InChIKeyGTJKAPFURAAJJI-UHFFFAOYSA-M
MW564.44 g/mol
LogP2.78
Rot. Bonds6

About sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide

sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide (PubChem CID 143918994) has the molecular formula C29H28Cl2NNaO5 and a molecular weight of 564.44 g/mol. Its IUPAC name is sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide.

Molecular Properties

Compound Namesodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide
PubChem CID143918994
Molecular FormulaC29H28Cl2NNaO5
Molecular Weight564.44 g/mol
Exact Mass563.12
IUPAC Namesodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide
SMILESCc1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.O=CNC1CCC(c2ccc(Cl)cc2)C1.[Na+]
InChIInChI=1S/C17H15ClO4.C12H14ClNO.Na/c1-10-2-4-11(5-3-10)22-16-9-15-13(8-14(16)18)12(17(19)20)6-7-21-15;13-11-4-1-9(2-5-11)10-3-6-12(7-10)14-8-15;/h2-5,8-9,12H,6-7H2,1H3,(H,19,20);1-2,4-5,8,10,12H,3,6-7H2,(H,14,15);/q;;+1/p-1
InChIKeyGTJKAPFURAAJJI-UHFFFAOYSA-M
XLogP2.78
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide?
The IUPAC name of sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide (CID 143918994) is sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide.
What is the SMILES notation for sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide?
The canonical SMILES for sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide is Cc1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.O=CNC1CCC(c2ccc(Cl)cc2)C1.[Na+].
What is the InChIKey of sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide?
The InChIKey is GTJKAPFURAAJJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClO4.C12H14ClNO.Na/c1-10-2-4-11(5-3-10)22-16-9-15-13(8-14(16)18)12(17(19)20)6-7-21-15;13-11-4-1-9(2-5-11)10-3-6-12(7-10)14-8-15;/h2-5,8-9,12H,6-7H2,1H3,(H,19,20);1-2,4-5,8,10,12H,3,6-7H2,(H,14,15);/q;;+1/p-1.
What are the key properties of sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide?
sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide has a molecular weight of 564.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-chlorophenyl)cyclopentyl]formamide is sourced from PubChem (CID 143918994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).