1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde

C17H15FO3 — CID 139404366

IUPAC1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde
SMILESCc1c(O)c(O)c(C=O)c2c1C(c1ccc(F)cc1)CC2
InChIInChI=1S/C17H15FO3/c1-9-15-12(10-2-4-11(18)5-3-10)6-7-13(15)14(8-19)17(21)16(9)20/h2-5,8,12,20-21H,6-7H2,1H3
InChIKeyMGVSMMJPRCHOGS-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.44
Rot. Bonds2

About 1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde

1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde (PubChem CID 139404366) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde
PubChem CID139404366
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Name1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde
SMILESCc1c(O)c(O)c(C=O)c2c1C(c1ccc(F)cc1)CC2
InChIInChI=1S/C17H15FO3/c1-9-15-12(10-2-4-11(18)5-3-10)6-7-13(15)14(8-19)17(21)16(9)20/h2-5,8,12,20-21H,6-7H2,1H3
InChIKeyMGVSMMJPRCHOGS-UHFFFAOYSA-N
XLogP3.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2-hydroxy-5,6-dimethylphenyl]-7-methyl-2,3-dihydro-1H-inden-4-ol
CID 134510357
6-fluoro-2-(4-fluorophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 19861924
4-chloro-2-(4-fluorophenyl)-3-hydroxy-6-propan-2-ylbenzaldehyde
CID 23352465
1-ethylidene-2-(4-fluorophenyl)cycloheptane
CID 167278345
(1S,3R)-3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-ol
CID 129390819
(4S)-4-(4-fluorophenyl)-2,5-dimethyl-3,4-dihydro-1H-isoquinoline
CID 71497428
1,4-difluorobenzene;formamide
CID 143654917
methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 6938952
3-(4-fluorophenyl)cyclobutan-1-one;methyl formate
CID 175301276
1-fluoro-4-[4-(4-fluorophenyl)cyclohexyl]benzene
CID 122631633
3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-ol
CID 3020939
8-fluoro-3-(4-fluorophenyl)-1,3,4,5-tetrahydro-1-benzazepine-2-thione
CID 21153722

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde?
The IUPAC name of 1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde (CID 139404366) is 1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde.
What is the SMILES notation for 1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde?
The canonical SMILES for 1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde is Cc1c(O)c(O)c(C=O)c2c1C(c1ccc(F)cc1)CC2.
What is the InChIKey of 1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde?
The InChIKey is MGVSMMJPRCHOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO3/c1-9-15-12(10-2-4-11(18)5-3-10)6-7-13(15)14(8-19)17(21)16(9)20/h2-5,8,12,20-21H,6-7H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde?
1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde has a molecular weight of 286.30 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5,6-dihydroxy-7-methyl-2,3-dihydro-1H-indene-4-carbaldehyde is sourced from PubChem (CID 139404366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).