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

C30H31ClNNaO6 — CID 143918978

IUPACsodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide
SMILESCOc1ccc(C2CCC(NC=O)C2)cc1.Cc1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C17H15ClO4.C13H17NO2.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;1-16-13-6-3-10(4-7-13)11-2-5-12(8-11)14-9-15;/h2-5,8-9,12H,6-7H2,1H3,(H,19,20);3-4,6-7,9,11-12H,2,5,8H2,1H3,(H,14,15);/q;;+1/p-1
InChIKeyUWKLTCQSGIZECQ-UHFFFAOYSA-M
MW560.02 g/mol
LogP2.14
Rot. Bonds7

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

sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide (PubChem CID 143918978) has the molecular formula C30H31ClNNaO6 and a molecular weight of 560.02 g/mol. Its IUPAC name is sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide.

Molecular Properties

Compound Namesodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide
PubChem CID143918978
Molecular FormulaC30H31ClNNaO6
Molecular Weight560.02 g/mol
Exact Mass559.17
IUPAC Namesodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide
SMILESCOc1ccc(C2CCC(NC=O)C2)cc1.Cc1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+]
InChIInChI=1S/C17H15ClO4.C13H17NO2.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;1-16-13-6-3-10(4-7-13)11-2-5-12(8-11)14-9-15;/h2-5,8-9,12H,6-7H2,1H3,(H,19,20);3-4,6-7,9,11-12H,2,5,8H2,1H3,(H,14,15);/q;;+1/p-1
InChIKeyUWKLTCQSGIZECQ-UHFFFAOYSA-M
XLogP2.14
TPSA96.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.02
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)cyclopentyl]formamide?
The IUPAC name of sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide (CID 143918978) is sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide.
What is the SMILES notation for sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide?
The canonical SMILES for sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide is COc1ccc(C2CCC(NC=O)C2)cc1.Cc1ccc(Oc2cc3c(cc2Cl)C(C(=O)[O-])CCO3)cc1.[Na+].
What is the InChIKey of sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide?
The InChIKey is UWKLTCQSGIZECQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClO4.C13H17NO2.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;1-16-13-6-3-10(4-7-13)11-2-5-12(8-11)14-9-15;/h2-5,8-9,12H,6-7H2,1H3,(H,19,20);3-4,6-7,9,11-12H,2,5,8H2,1H3,(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-methoxyphenyl)cyclopentyl]formamide?
sodium;6-chloro-7-(4-methylphenoxy)-3,4-dihydro-2H-chromene-4-carboxylate;N-[3-(4-methoxyphenyl)cyclopentyl]formamide has a molecular weight of 560.02 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl)cyclopentyl]formamide is sourced from PubChem (CID 143918978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).