1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol

C26H37ClN2O2 — CID 57292907

IUPAC1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCCCC#Cc1cc(O)n(-c2ccc(Cl)c(N)c2)c1O
InChIInChI=1S/C26H37ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19-25(30)29(26(21)31)22-17-18-23(27)24(28)20-22/h17-20,30-31H,2-14,28H2,1H3
InChIKeyFIWPPTJBYQPKTC-UHFFFAOYSA-N
MW445.05 g/mol
LogP7.57
Rot. Bonds13

About 1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol

1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol (PubChem CID 57292907) has the molecular formula C26H37ClN2O2 and a molecular weight of 445.05 g/mol. Its IUPAC name is 1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol
PubChem CID57292907
Molecular FormulaC26H37ClN2O2
Molecular Weight445.05 g/mol
Exact Mass444.25
IUPAC Name1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol
SMILESCCCCCCCCCCCCCCC#Cc1cc(O)n(-c2ccc(Cl)c(N)c2)c1O
InChIInChI=1S/C26H37ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19-25(30)29(26(21)31)22-17-18-23(27)24(28)20-22/h17-20,30-31H,2-14,28H2,1H3
InChIKeyFIWPPTJBYQPKTC-UHFFFAOYSA-N
XLogP7.57
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.05
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-6-dec-1-ynylaniline
CID 102575189
4-amino-3-dec-1-ynylbenzonitrile
CID 66988799
4,5-dimethyl-2-oct-1-ynylaniline
CID 86095171
1,2-bis(oct-1-ynyl)benzene
CID 11087701
4,5-bis(hept-1-ynyl)benzene-1,2-dicarbonitrile
CID 10591528
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
1,2,4-trimethyl-5-oct-1-ynylbenzene
CID 146003804
2,4-dimethyl-1-non-1-ynylbenzene
CID 146003256
2-chloro-5-(3-ethylazetidin-1-yl)aniline
CID 79689421
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol?
The IUPAC name of 1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol (CID 57292907) is 1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol.
What is the SMILES notation for 1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol?
The canonical SMILES for 1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol is CCCCCCCCCCCCCCC#Cc1cc(O)n(-c2ccc(Cl)c(N)c2)c1O.
What is the InChIKey of 1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol?
The InChIKey is FIWPPTJBYQPKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19-25(30)29(26(21)31)22-17-18-23(27)24(28)20-22/h17-20,30-31H,2-14,28H2,1H3.
What are the key properties of 1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol?
1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol has a molecular weight of 445.05 g/mol, XLogP of 7.57, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-chlorophenyl)-3-hexadec-1-ynylpyrrole-2,5-diol is sourced from PubChem (CID 57292907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).