1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde

C33H30FNO3 — CID 20762455

IUPAC1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde
SMILESCOc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(CO)cc4c(F)cc(C=O)cc4c3C2)cc1
InChIInChI=1S/C33H30FNO3/c1-38-27-10-6-25(7-11-27)33(24-4-8-26(9-5-24)35-14-2-3-15-35)13-12-28-23(21-37)18-30-29(31(28)19-33)16-22(20-36)17-32(30)34/h4-13,16-18,20,37H,2-3,14-15,19,21H2,1H3
InChIKeyPFHLBABWCKLWMK-UHFFFAOYSA-N
MW507.61 g/mol
LogP6.45
Rot. Bonds6

About 1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde

1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde (PubChem CID 20762455) has the molecular formula C33H30FNO3 and a molecular weight of 507.61 g/mol. Its IUPAC name is 1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde.

Molecular Properties

Compound Name1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde
PubChem CID20762455
Molecular FormulaC33H30FNO3
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC Name1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde
SMILESCOc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(CO)cc4c(F)cc(C=O)cc4c3C2)cc1
InChIInChI=1S/C33H30FNO3/c1-38-27-10-6-25(7-11-27)33(24-4-8-26(9-5-24)35-14-2-3-15-35)13-12-28-23(21-37)18-30-29(31(28)19-33)16-22(20-36)17-32(30)34/h4-13,16-18,20,37H,2-3,14-15,19,21H2,1H3
InChIKeyPFHLBABWCKLWMK-UHFFFAOYSA-N
XLogP6.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(2-Fluorophenyl)-6-[(4-methoxyphenyl)methyl]benzo[f]isoquinolin-4-one
CID 145965362
[1-fluoro-3-methoxy-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthren-9-yl]methanol
CID 20762454
6-[4-(dimethylamino)phenyl]-1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-5H-phenanthrene-3-carbaldehyde
CID 20762456
methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-10-methyl-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate
CID 20762457
methyl 1-fluoro-3-formyl-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-9-carboxylate
CID 20762458
N-[6-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]naphthalen-2-yl]-4-(4-methoxyphenyl)benzamide
CID 22340328
4-(4-fluorophenyl)-N-[6-[[4-(4-methoxyphenyl)piperidin-1-yl]methyl]naphthalen-2-yl]benzamide
CID 22340414
7-Fluoro-9-methoxy-2-(4-methoxyphenyl)-2-(4-pyrrolidin-1-ylphenyl)benzo[h]chromene-5-carbaldehyde
CID 22559746
5-fluoro-2-[[4-[3-[(4-methyl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
CID 24821342
5-fluoro-2-[[4-[3-[(N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
CID 24821495
2-fluoro-6-[[4-[3-[(4-pentan-3-yl-N-propan-2-ylanilino)methyl]phenyl]phenoxy]methyl]benzoic acid
CID 24822099
1-[9,9-Bis[4-(1,2,2-trifluoroethenoxy)phenyl]fluoren-2-yl]-5-[4-(dimethylamino)phenyl]penta-2,4-dien-1-one
CID 53791635

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde?
The IUPAC name of 1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde (CID 20762455) is 1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde.
What is the SMILES notation for 1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde?
The canonical SMILES for 1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde is COc1ccc(C2(c3ccc(N4CCCC4)cc3)C=Cc3c(CO)cc4c(F)cc(C=O)cc4c3C2)cc1.
What is the InChIKey of 1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde?
The InChIKey is PFHLBABWCKLWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FNO3/c1-38-27-10-6-25(7-11-27)33(24-4-8-26(9-5-24)35-14-2-3-15-35)13-12-28-23(21-37)18-30-29(31(28)19-33)16-22(20-36)17-32(30)34/h4-13,16-18,20,37H,2-3,14-15,19,21H2,1H3.
What are the key properties of 1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde?
1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde has a molecular weight of 507.61 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-9-(hydroxymethyl)-6-(4-methoxyphenyl)-6-(4-pyrrolidin-1-ylphenyl)-5H-phenanthrene-3-carbaldehyde is sourced from PubChem (CID 20762455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).