3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one

C30H27ClN2O3 — CID 155388015

IUPAC3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OCC#CCN3CCCCC3c3cccnc3)ccc12
InChIInChI=1S/C30H27ClN2O3/c1-21-26-14-13-25(19-28(26)36-30(34)29(21)22-9-11-24(31)12-10-22)35-18-5-4-17-33-16-3-2-8-27(33)23-7-6-15-32-20-23/h6-7,9-15,19-20,27H,2-3,8,16-18H2,1H3
InChIKeyKGSLEMNRFMPAMO-UHFFFAOYSA-N
MW499.01 g/mol
LogP6.43
Rot. Bonds5

About 3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one

3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one (PubChem CID 155388015) has the molecular formula C30H27ClN2O3 and a molecular weight of 499.01 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one
PubChem CID155388015
Molecular FormulaC30H27ClN2O3
Molecular Weight499.01 g/mol
Exact Mass498.17
IUPAC Name3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one
SMILESCc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OCC#CCN3CCCCC3c3cccnc3)ccc12
InChIInChI=1S/C30H27ClN2O3/c1-21-26-14-13-25(19-28(26)36-30(34)29(21)22-9-11-24(31)12-10-22)35-18-5-4-17-33-16-3-2-8-27(33)23-7-6-15-32-20-23/h6-7,9-15,19-20,27H,2-3,8,16-18H2,1H3
InChIKeyKGSLEMNRFMPAMO-UHFFFAOYSA-N
XLogP6.43
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one?
The IUPAC name of 3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one (CID 155388015) is 3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one is Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OCC#CCN3CCCCC3c3cccnc3)ccc12.
What is the InChIKey of 3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one?
The InChIKey is KGSLEMNRFMPAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O3/c1-21-26-14-13-25(19-28(26)36-30(34)29(21)22-9-11-24(31)12-10-22)35-18-5-4-17-33-16-3-2-8-27(33)23-7-6-15-32-20-23/h6-7,9-15,19-20,27H,2-3,8,16-18H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one?
3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one has a molecular weight of 499.01 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-methyl-7-[4-(2-pyridin-3-ylpiperidin-1-yl)but-2-ynoxy]chromen-2-one is sourced from PubChem (CID 155388015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).