4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene

C30H23ClFNO3 — CID 175302856

IUPAC4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene
SMILESO=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCC3C=Cc4c(ccc5ccccc45)C32)cc1
InChIInChI=1S/C30H23ClFNO3/c31-27-16-9-21(18-28(27)32)30(36-23-12-10-22(11-13-23)33(34)35)17-3-5-20-8-14-25-24-6-2-1-4-19(24)7-15-26(25)29(20)30/h1-2,4,6-16,18,20,29H,3,5,17H2
InChIKeyROOVWEGOJLJXPA-UHFFFAOYSA-N
MW499.97 g/mol
LogP8.43
Rot. Bonds4

About 4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene

4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene (PubChem CID 175302856) has the molecular formula C30H23ClFNO3 and a molecular weight of 499.97 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene
PubChem CID175302856
Molecular FormulaC30H23ClFNO3
Molecular Weight499.97 g/mol
Exact Mass499.14
IUPAC Name4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene
SMILESO=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCC3C=Cc4c(ccc5ccccc45)C32)cc1
InChIInChI=1S/C30H23ClFNO3/c31-27-16-9-21(18-28(27)32)30(36-23-12-10-22(11-13-23)33(34)35)17-3-5-20-8-14-25-24-6-2-1-4-19(24)7-15-26(25)29(20)30/h1-2,4,6-16,18,20,29H,3,5,17H2
InChIKeyROOVWEGOJLJXPA-UHFFFAOYSA-N
XLogP8.43
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.97
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-Fluoro-4-methoxyphenyl)-6-methoxy-1-(4-nitrophenoxy)naphthalene
CID 9931876
1-[1-(2,4-Dichlorophenyl)cyclohexyl]oxy-2-fluoro-4-nitrobenzene
CID 118455938
4-Chloro-2-fluoro-1-[1-(4-nitrophenoxy)cyclobutyl]benzene
CID 118456000
1-Chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclohexyl]benzene
CID 118456005
1-Chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclobutyl]benzene
CID 118456096
1-Chloro-2-fluoro-4-[2-(4-nitrophenoxy)propan-2-yl]benzene
CID 118456131
1-Chloro-2-fluoro-4-[1-(4-nitrophenoxy)cyclopentyl]benzene
CID 118456140
4-Chloro-2-fluoro-1-[2-(4-nitrophenoxy)propan-2-yl]benzene
CID 118456143
3-[2-(4-Chloro-2-fluorophenyl)propan-2-yl]-1-[3-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-2-fluoro-4-nitrophenoxy]-2-fluoro-4-nitrobenzene
CID 118456152
1-Chloro-2-fluoro-4-[3-(4-nitrophenoxy)pentan-3-yl]benzene
CID 118456242
1-Chloro-2-fluoro-4-[1-(2-fluoro-4-nitrophenoxy)cyclohexyl]benzene
CID 118456264
4-(4-Chloro-2-methylphenyl)-4-(2-fluoro-4-nitrophenoxy)oxane
CID 126720350

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene?
The IUPAC name of 4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene (CID 175302856) is 4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene.
What is the SMILES notation for 4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene?
The canonical SMILES for 4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene is O=[N+]([O-])c1ccc(OC2(c3ccc(Cl)c(F)c3)CCCC3C=Cc4c(ccc5ccccc45)C32)cc1.
What is the InChIKey of 4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene?
The InChIKey is ROOVWEGOJLJXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClFNO3/c31-27-16-9-21(18-28(27)32)30(36-23-12-10-22(11-13-23)33(34)35)17-3-5-20-8-14-25-24-6-2-1-4-19(24)7-15-26(25)29(20)30/h1-2,4,6-16,18,20,29H,3,5,17H2.
What are the key properties of 4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene?
4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene has a molecular weight of 499.97 g/mol, XLogP of 8.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenyl)-4-(4-nitrophenoxy)-2,3,4a,12a-tetrahydro-1H-chrysene is sourced from PubChem (CID 175302856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).