2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene

C28H29ClO4 — CID 101044147

IUPAC2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene
SMILESC=COCCCOc1ccc(-c2ccc(-c3ccc(OCCCOC=C)cc3)c(Cl)c2)cc1
InChIInChI=1S/C28H29ClO4/c1-3-30-17-5-19-32-25-12-7-22(8-13-25)24-11-16-27(28(29)21-24)23-9-14-26(15-10-23)33-20-6-18-31-4-2/h3-4,7-16,21H,1-2,5-6,17-20H2
InChIKeyFPQVPAWUOKHWAI-UHFFFAOYSA-N
MW464.99 g/mol
LogP7.53
Rot. Bonds14

About 2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene

2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene (PubChem CID 101044147) has the molecular formula C28H29ClO4 and a molecular weight of 464.99 g/mol. Its IUPAC name is 2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene.

Molecular Properties

Compound Name2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene
PubChem CID101044147
Molecular FormulaC28H29ClO4
Molecular Weight464.99 g/mol
Exact Mass464.18
IUPAC Name2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene
SMILESC=COCCCOc1ccc(-c2ccc(-c3ccc(OCCCOC=C)cc3)c(Cl)c2)cc1
InChIInChI=1S/C28H29ClO4/c1-3-30-17-5-19-32-25-12-7-22(8-13-25)24-11-16-27(28(29)21-24)23-9-14-26(15-10-23)33-20-6-18-31-4-2/h3-4,7-16,21H,1-2,5-6,17-20H2
InChIKeyFPQVPAWUOKHWAI-UHFFFAOYSA-N
XLogP7.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

23-chloroundecacyclo[36.2.2.22,5.26,9.210,13.214,17.218,21.222,25.226,29.230,33.234,37]hexaconta-1(40),2(60),3,5(59),6(58),7,9(57),10(56),11,13(55),14(54),15,17(53),18(52),19,21(51),22,24,26,28,30,32,34,36,38,41,43,45,47,49-triacontaene
CID 102127640
2-[4-(1-ethenoxypropoxy)phenyl]-7-[4-(3-ethenoxypropoxy)phenyl]-9-methyl-9H-fluorene
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6-ethenoxyhexoxybenzene
CID 57094182
1-(2-ethenoxyethoxy)-4-methylbenzene
CID 21338012
1-[4-[3-(ethenoxymethoxy)propoxy]phenyl]-4-[2-[4-(3-ethenoxypropoxy)phenyl]ethyl]-2,3-difluorobenzene
CID 91167468
4-(4-butoxyphenyl)-2-chloro-1-fluorobenzene
CID 69208522
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3-[4-(2-ethenoxyethoxy)phenyl]prop-2-en-1-ol
CID 123795084
6-[4-[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59459924
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
2,3-difluoro-1-methyl-4-[4-(4-pent-4-enoxyphenyl)phenyl]benzene
CID 69030505
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene?
The IUPAC name of 2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene (CID 101044147) is 2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene.
What is the SMILES notation for 2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene?
The canonical SMILES for 2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene is C=COCCCOc1ccc(-c2ccc(-c3ccc(OCCCOC=C)cc3)c(Cl)c2)cc1.
What is the InChIKey of 2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene?
The InChIKey is FPQVPAWUOKHWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClO4/c1-3-30-17-5-19-32-25-12-7-22(8-13-25)24-11-16-27(28(29)21-24)23-9-14-26(15-10-23)33-20-6-18-31-4-2/h3-4,7-16,21H,1-2,5-6,17-20H2.
What are the key properties of 2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene?
2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene has a molecular weight of 464.99 g/mol, XLogP of 7.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,4-bis[4-(3-ethenoxypropoxy)phenyl]benzene is sourced from PubChem (CID 101044147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).