[2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol

C30H28FNO4 — CID 22559749

IUPAC[2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol
SMILESCOc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(CO)cc4c(F)cc(OC)cc4c3O2)cc1
InChIInChI=1S/C30H28FNO4/c1-32(2)22-9-5-20(6-10-22)30(21-7-11-23(34-3)12-8-21)14-13-25-19(18-33)15-26-27(29(25)36-30)16-24(35-4)17-28(26)31/h5-17,33H,18H2,1-4H3
InChIKeyHIWBJCFMMIZULY-UHFFFAOYSA-N
MW485.56 g/mol
LogP5.90
Rot. Bonds6

About [2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol

[2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol (PubChem CID 22559749) has the molecular formula C30H28FNO4 and a molecular weight of 485.56 g/mol. Its IUPAC name is [2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol.

Molecular Properties

Compound Name[2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol
PubChem CID22559749
Molecular FormulaC30H28FNO4
Molecular Weight485.56 g/mol
Exact Mass485.20
IUPAC Name[2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol
SMILESCOc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(CO)cc4c(F)cc(OC)cc4c3O2)cc1
InChIInChI=1S/C30H28FNO4/c1-32(2)22-9-5-20(6-10-22)30(21-7-11-23(34-3)12-8-21)14-13-25-19(18-33)15-26-27(29(25)36-30)16-24(35-4)17-28(26)31/h5-17,33H,18H2,1-4H3
InChIKeyHIWBJCFMMIZULY-UHFFFAOYSA-N
XLogP5.90
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.90
H-Bond Donors ≤ 51
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 [2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol?
The IUPAC name of [2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol (CID 22559749) is [2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol.
What is the SMILES notation for [2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol?
The canonical SMILES for [2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol is COc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(CO)cc4c(F)cc(OC)cc4c3O2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol?
The InChIKey is HIWBJCFMMIZULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO4/c1-32(2)22-9-5-20(6-10-22)30(21-7-11-23(34-3)12-8-21)14-13-25-19(18-33)15-26-27(29(25)36-30)16-24(35-4)17-28(26)31/h5-17,33H,18H2,1-4H3.
What are the key properties of [2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol?
[2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol has a molecular weight of 485.56 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)phenyl]-7-fluoro-9-methoxy-2-(4-methoxyphenyl)benzo[h]chromen-5-yl]methanol is sourced from PubChem (CID 22559749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).