4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline

C30H28FNO4 — CID 22624738

IUPAC4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline
SMILESCOc1cc(OC)c2ccc3c(c2c1)OC(c1ccc(N(C)C)cc1)(c1ccc(OC)c(F)c1)C=C3
InChIInChI=1S/C30H28FNO4/c1-32(2)22-10-7-20(8-11-22)30(21-9-13-27(34-4)26(31)16-21)15-14-19-6-12-24-25(29(19)36-30)17-23(33-3)18-28(24)35-5/h6-18H,1-5H3
InChIKeyRXAHDYTYUCLOMZ-UHFFFAOYSA-N
MW485.56 g/mol
LogP6.42
Rot. Bonds6

About 4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline

4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline (PubChem CID 22624738) has the molecular formula C30H28FNO4 and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline
PubChem CID22624738
Molecular FormulaC30H28FNO4
Molecular Weight485.56 g/mol
Exact Mass485.20
IUPAC Name4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline
SMILESCOc1cc(OC)c2ccc3c(c2c1)OC(c1ccc(N(C)C)cc1)(c1ccc(OC)c(F)c1)C=C3
InChIInChI=1S/C30H28FNO4/c1-32(2)22-10-7-20(8-11-22)30(21-9-13-27(34-4)26(31)16-21)15-14-19-6-12-24-25(29(19)36-30)17-23(33-3)18-28(24)35-5/h6-18H,1-5H3
InChIKeyRXAHDYTYUCLOMZ-UHFFFAOYSA-N
XLogP6.42
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline (CID 22624738) is 4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline is COc1cc(OC)c2ccc3c(c2c1)OC(c1ccc(N(C)C)cc1)(c1ccc(OC)c(F)c1)C=C3.
What is the InChIKey of 4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline?
The InChIKey is RXAHDYTYUCLOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO4/c1-32(2)22-10-7-20(8-11-22)30(21-9-13-27(34-4)26(31)16-21)15-14-19-6-12-24-25(29(19)36-30)17-23(33-3)18-28(24)35-5/h6-18H,1-5H3.
What are the key properties of 4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline?
4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline has a molecular weight of 485.56 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-methoxyphenyl)-7,9-dimethoxybenzo[h]chromen-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 22624738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).