6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol

C25H29NO2 — CID 155575166

IUPAC6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol
SMILESCCCCCc1cc2c(c(O)c1-c1cc[nH]c1)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C25H29NO2/c1-5-6-7-8-17-14-21-23(24(27)22(17)18-11-12-26-15-18)19-13-16(2)9-10-20(19)25(3,4)28-21/h9-15,26-27H,5-8H2,1-4H3
InChIKeyQGFVCAIFQQSEFU-UHFFFAOYSA-N
MW375.51 g/mol
LogP6.72
Rot. Bonds5

About 6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol

6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol (PubChem CID 155575166) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol.

Molecular Properties

Compound Name6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol
PubChem CID155575166
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol
SMILESCCCCCc1cc2c(c(O)c1-c1cc[nH]c1)-c1cc(C)ccc1C(C)(C)O2
InChIInChI=1S/C25H29NO2/c1-5-6-7-8-17-14-21-23(24(27)22(17)18-11-12-26-15-18)19-13-16(2)9-10-20(19)25(3,4)28-21/h9-15,26-27H,5-8H2,1-4H3
InChIKeyQGFVCAIFQQSEFU-UHFFFAOYSA-N
XLogP6.72
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,6,9-trimethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)-3-pentylbenzo[c]chromen-1-ol
CID 155575218
1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carbaldehyde
CID 166514105
6,6,9-trimethyl-3-pentyl-2-(1,3-thiazol-5-yl)benzo[c]chromen-1-ol
CID 155575201
4-(1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromen-4-yl)-6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-ol
CID 172869964
(1-hydroxy-6,6,9-trimethyl-3-propylbenzo[c]chromen-2-yl)methanediol
CID 162680211
ethane;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 142318370
1-formyloxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylic acid
CID 155242166
(4-methyl-1-propan-2-ylcyclohex-3-en-1-yl) 1-hydroxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene-2-carboxylate
CID 24850050
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) acetate
CID 90473109
(6,6,9-trimethyl-3-pentylbenzo[c]chromen-1-yl) pentanoate
CID 118642883
3-butyl-6,6,9-trimethylbenzo[c]chromen-1-ol;3-ethyl-6,6,9-trimethylbenzo[c]chromen-1-ol;1-methoxy-6,6,9-trimethyl-3-pentylbenzo[c]chromene;3,6,6,9-tetramethylbenzo[c]chromen-1-ol;6,6,9-trimethyl-3-propylbenzo[c]chromen-1-ol
CID 160916572
2-butyl-8,8,11-trimethyl-5-propylisochromeno[3,4-h][1,3,2]benzodioxaborinin-4-one
CID 91750650

Frequently Asked Questions

What is the IUPAC name of 6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol?
The IUPAC name of 6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol (CID 155575166) is 6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol.
What is the SMILES notation for 6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol?
The canonical SMILES for 6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol is CCCCCc1cc2c(c(O)c1-c1cc[nH]c1)-c1cc(C)ccc1C(C)(C)O2.
What is the InChIKey of 6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol?
The InChIKey is QGFVCAIFQQSEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-5-6-7-8-17-14-21-23(24(27)22(17)18-11-12-26-15-18)19-13-16(2)9-10-20(19)25(3,4)28-21/h9-15,26-27H,5-8H2,1-4H3.
What are the key properties of 6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol?
6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol has a molecular weight of 375.51 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,9-trimethyl-3-pentyl-2-(1H-pyrrol-3-yl)benzo[c]chromen-1-ol is sourced from PubChem (CID 155575166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).