2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline

C28H23ClN2 — CID 144681337

IUPAC2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline
SMILESC=C/C=C\C=C/C(C)c1cccc(-c2ccc(-c3nc(Cl)nc4ccccc34)cc2)c1
InChIInChI=1S/C28H23ClN2/c1-3-4-5-6-10-20(2)23-11-9-12-24(19-23)21-15-17-22(18-16-21)27-25-13-7-8-14-26(25)30-28(29)31-27/h3-20H,1H2,2H3/b5-4-,10-6-
InChIKeyZEEKBTVANPSGAJ-ARSRRCBKSA-N
MW422.96 g/mol
LogP8.02
Rot. Bonds6

About 2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline

2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline (PubChem CID 144681337) has the molecular formula C28H23ClN2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline.

Molecular Properties

Compound Name2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline
PubChem CID144681337
Molecular FormulaC28H23ClN2
Molecular Weight422.96 g/mol
Exact Mass422.15
IUPAC Name2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline
SMILESC=C/C=C\C=C/C(C)c1cccc(-c2ccc(-c3nc(Cl)nc4ccccc34)cc2)c1
InChIInChI=1S/C28H23ClN2/c1-3-4-5-6-10-20(2)23-11-9-12-24(19-23)21-15-17-22(18-16-21)27-25-13-7-8-14-26(25)30-28(29)31-27/h3-20H,1H2,2H3/b5-4-,10-6-
InChIKeyZEEKBTVANPSGAJ-ARSRRCBKSA-N
XLogP8.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline?
The IUPAC name of 2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline (CID 144681337) is 2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline.
What is the SMILES notation for 2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline?
The canonical SMILES for 2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline is C=C/C=C\C=C/C(C)c1cccc(-c2ccc(-c3nc(Cl)nc4ccccc34)cc2)c1.
What is the InChIKey of 2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline?
The InChIKey is ZEEKBTVANPSGAJ-ARSRRCBKSA-N. The full InChI is InChI=1S/C28H23ClN2/c1-3-4-5-6-10-20(2)23-11-9-12-24(19-23)21-15-17-22(18-16-21)27-25-13-7-8-14-26(25)30-28(29)31-27/h3-20H,1H2,2H3/b5-4-,10-6-.
What are the key properties of 2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline?
2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline has a molecular weight of 422.96 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-[3-[(3Z,5Z)-octa-3,5,7-trien-2-yl]phenyl]phenyl]quinazoline is sourced from PubChem (CID 144681337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).