[4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate

C30H35Cl2NO2 — CID 56997525

IUPAC[4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate
SMILESCCC#CC(=O)Oc1ccc(NCCCCCCCCCCCC#Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H35Cl2NO2/c1-2-3-16-30(34)35-27-20-18-26(19-21-27)33-23-14-12-10-8-6-4-5-7-9-11-13-15-25-17-22-28(31)29(32)24-25/h17-22,24,33H,2,4-12,14,23H2,1H3
InChIKeyADDKCBKJGOAJPC-UHFFFAOYSA-N
MW512.52 g/mol
LogP8.68
Rot. Bonds13

About [4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate

[4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate (PubChem CID 56997525) has the molecular formula C30H35Cl2NO2 and a molecular weight of 512.52 g/mol. Its IUPAC name is [4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate.

Molecular Properties

Compound Name[4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate
PubChem CID56997525
Molecular FormulaC30H35Cl2NO2
Molecular Weight512.52 g/mol
Exact Mass511.20
IUPAC Name[4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate
SMILESCCC#CC(=O)Oc1ccc(NCCCCCCCCCCCC#Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C30H35Cl2NO2/c1-2-3-16-30(34)35-27-20-18-26(19-21-27)33-23-14-12-10-8-6-4-5-7-9-11-13-15-25-17-22-28(31)29(32)24-25/h17-22,24,33H,2,4-12,14,23H2,1H3
InChIKeyADDKCBKJGOAJPC-UHFFFAOYSA-N
XLogP8.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.52
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-chlorophenyl)propylamino]phenyl] pent-2-ynoate
CID 70591220
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2-(benzenesulfinyl)-1-[4-[9-(4-chlorophenyl)non-8-ynylamino]phenyl]ethanone
CID 54178690
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
[4-(heptadecylamino)phenyl] 2-oxopropanoate
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CID 170464829
3-[4-(9-aminonon-1-ynyl)anilino]propanamide
CID 156707055
ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate
CID 20549331
bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate
CID 174992512
6-(3,4-dichloroanilino)hexan-1-ol
CID 103801947
tris(4-deca-1,3-diynylphenyl) benzene-1,3,5-tricarboxylate
CID 101061164
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate
CID 144791153

Frequently Asked Questions

What is the IUPAC name of [4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate?
The IUPAC name of [4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate (CID 56997525) is [4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate.
What is the SMILES notation for [4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate?
The canonical SMILES for [4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate is CCC#CC(=O)Oc1ccc(NCCCCCCCCCCCC#Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate?
The InChIKey is ADDKCBKJGOAJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2NO2/c1-2-3-16-30(34)35-27-20-18-26(19-21-27)33-23-14-12-10-8-6-4-5-7-9-11-13-15-25-17-22-28(31)29(32)24-25/h17-22,24,33H,2,4-12,14,23H2,1H3.
What are the key properties of [4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate?
[4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate has a molecular weight of 512.52 g/mol, XLogP of 8.68, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[13-(3,4-dichlorophenyl)tridec-12-ynylamino]phenyl] pent-2-ynoate is sourced from PubChem (CID 56997525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).