3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene

C25H19BrF2O — CID 167713725

IUPAC3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene
SMILESCC(C)Oc1cccc(/C=C\c2cc3c(ccc4ccccc43)c(F)c2F)c1Br
InChIInChI=1S/C25H19BrF2O/c1-15(2)29-22-9-5-7-17(23(22)26)10-11-18-14-21-19-8-4-3-6-16(19)12-13-20(21)25(28)24(18)27/h3-15H,1-2H3/b11-10-
InChIKeyMBTULNNJWIQOHT-KHPPLWFESA-N
MW453.33 g/mol
LogP7.99
Rot. Bonds4

About 3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene

3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene (PubChem CID 167713725) has the molecular formula C25H19BrF2O and a molecular weight of 453.33 g/mol. Its IUPAC name is 3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene.

Molecular Properties

Compound Name3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene
PubChem CID167713725
Molecular FormulaC25H19BrF2O
Molecular Weight453.33 g/mol
Exact Mass452.06
IUPAC Name3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene
SMILESCC(C)Oc1cccc(/C=C\c2cc3c(ccc4ccccc43)c(F)c2F)c1Br
InChIInChI=1S/C25H19BrF2O/c1-15(2)29-22-9-5-7-17(23(22)26)10-11-18-14-21-19-8-4-3-6-16(19)12-13-20(21)25(28)24(18)27/h3-15H,1-2H3/b11-10-
InChIKeyMBTULNNJWIQOHT-KHPPLWFESA-N
XLogP7.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Naphthalene, 2-(1,1-dimethyl-2-((4-fluoro-3-phenoxyphenyl)methoxy)ethyl)-
CID 3068480
2-Benzyloxy-1-bromonaphthalene
CID 378883
5-[(1S)-1-(4-bromophenyl)-4,4,4-trifluorobutoxy]-2-(4-tert-butylphenyl)-1,3-dimethylbenzene
CID 134953140
3-bromo-2-[(E)-3-(4-fluorophenyl)prop-2-enoxy]-1-methylnaphthalene
CID 135067953
1-Bromo-2-[(1-bromo-3,4,5,6,7,8-hexafluoronaphthalen-2-yl)methoxy]-3,4,5,6,7,8-hexafluoronaphthalene
CID 139248166
1-Bromo-2-[(1-bromonaphthalen-2-yl)oxymethyl]-3,4,5,6,7,8-hexafluoronaphthalene
CID 139248167
9-Bromo-10-(2,6-difluoro-4-methoxyphenyl)phenanthrene
CID 154709387
1-Bromo-6-[1-(4-bromobutoxy)-2,2,2-trifluoroethyl]-2-methoxynaphthalene
CID 164668412
1-Bromo-3-(3,5-difluorophenyl)-2-phenylmethoxynaphthalene
CID 164672872
(Z)-7-(2-bromo-5-fluoro-3-methylstyryl)-1,6-dimethoxynaphthalene
CID 167713719
(Z)-3-(2-bromo-3-methylstyryl)-1,2-difluoro-7-methoxyphenanthrene
CID 167713726
(Z)-3-(2-(1-bromonaphthalen-2-yl)vinyl)-1,2-difluoro-7-methoxyphenanthrene
CID 167713740

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene?
The IUPAC name of 3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene (CID 167713725) is 3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene.
What is the SMILES notation for 3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene?
The canonical SMILES for 3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene is CC(C)Oc1cccc(/C=C\c2cc3c(ccc4ccccc43)c(F)c2F)c1Br.
What is the InChIKey of 3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene?
The InChIKey is MBTULNNJWIQOHT-KHPPLWFESA-N. The full InChI is InChI=1S/C25H19BrF2O/c1-15(2)29-22-9-5-7-17(23(22)26)10-11-18-14-21-19-8-4-3-6-16(19)12-13-20(21)25(28)24(18)27/h3-15H,1-2H3/b11-10-.
What are the key properties of 3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene?
3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene has a molecular weight of 453.33 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(2-bromo-3-propan-2-yloxyphenyl)ethenyl]-1,2-difluorophenanthrene is sourced from PubChem (CID 167713725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).