7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde

C32H28FNO4 — CID 22559746

IUPAC7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde
SMILESCOc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(C=O)cc4c(F)cc(OC)cc4c3O2)cc1
InChIInChI=1S/C32H28FNO4/c1-36-25-11-7-23(8-12-25)32(22-5-9-24(10-6-22)34-15-3-4-16-34)14-13-27-21(20-35)17-28-29(31(27)38-32)18-26(37-2)19-30(28)33/h5-14,17-20H,3-4,15-16H2,1-2H3
InChIKeyQGJHESAIEBMNQK-UHFFFAOYSA-N
MW509.58 g/mol
LogP6.76
Rot. Bonds6

About 7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde

7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde (PubChem CID 22559746) has the molecular formula C32H28FNO4 and a molecular weight of 509.58 g/mol. Its IUPAC name is 7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde
PubChem CID22559746
Molecular FormulaC32H28FNO4
Molecular Weight509.58 g/mol
Exact Mass509.20
IUPAC Name7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde
SMILESCOc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(C=O)cc4c(F)cc(OC)cc4c3O2)cc1
InChIInChI=1S/C32H28FNO4/c1-36-25-11-7-23(8-12-25)32(22-5-9-24(10-6-22)34-15-3-4-16-34)14-13-27-21(20-35)17-28-29(31(27)38-32)18-26(37-2)19-30(28)33/h5-14,17-20H,3-4,15-16H2,1-2H3
InChIKeyQGJHESAIEBMNQK-UHFFFAOYSA-N
XLogP6.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde?
The IUPAC name of 7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde (CID 22559746) is 7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde.
What is the SMILES notation for 7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde?
The canonical SMILES for 7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde is COc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(C=O)cc4c(F)cc(OC)cc4c3O2)cc1.
What is the InChIKey of 7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde?
The InChIKey is QGJHESAIEBMNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FNO4/c1-36-25-11-7-23(8-12-25)32(22-5-9-24(10-6-22)34-15-3-4-16-34)14-13-27-21(20-35)17-28-29(31(27)38-32)18-26(37-2)19-30(28)33/h5-14,17-20H,3-4,15-16H2,1-2H3.
What are the key properties of 7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde?
7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde has a molecular weight of 509.58 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde is sourced from PubChem (CID 22559746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).