4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol

C29H33NO3S — CID 10457661

IUPAC4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol
SMILESCCCCC/C=C/c1ccc2c(c1)-c1ccccc1C(CC)N2S(=O)(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C29H33NO3S/c1-4-6-7-8-9-12-22-15-17-28-26(20-22)24-13-10-11-14-25(24)27(5-2)30(28)34(32,33)23-16-18-29(31)21(3)19-23/h9-20,27,31H,4-8H2,1-3H3/b12-9+
InChIKeyTWVDNNSMKHAGJE-FMIVXFBMSA-N
MW475.65 g/mol
LogP7.62
Rot. Bonds8

About 4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol

4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol (PubChem CID 10457661) has the molecular formula C29H33NO3S and a molecular weight of 475.65 g/mol. Its IUPAC name is 4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol.

Molecular Properties

Compound Name4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol
PubChem CID10457661
Molecular FormulaC29H33NO3S
Molecular Weight475.65 g/mol
Exact Mass475.22
IUPAC Name4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol
SMILESCCCCC/C=C/c1ccc2c(c1)-c1ccccc1C(CC)N2S(=O)(=O)c1ccc(O)c(C)c1
InChIInChI=1S/C29H33NO3S/c1-4-6-7-8-9-12-22-15-17-28-26(20-22)24-13-10-11-14-25(24)27(5-2)30(28)34(32,33)23-16-18-29(31)21(3)19-23/h9-20,27,31H,4-8H2,1-3H3/b12-9+
InChIKeyTWVDNNSMKHAGJE-FMIVXFBMSA-N
XLogP7.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[6-ethyl-5-(4-hydroxy-3-methylphenyl)sulfonyl-6H-phenanthridin-2-yl]-1H-pyrimidine-2,4-dione
CID 10097062
4-[(4-ethyl-4H-pyrrolo[1,2-a]quinoxalin-5-yl)sulfonyl]-2-methylphenol
CID 11516181
4-[(E)-hept-1-enyl]benzene-1,2-diol
CID 19968505
2-amino-4-hex-1-enylphenol
CID 151495931
ethyl 2-[5-(4-methylphenyl)sulfonyl-6H-phenanthridin-6-yl]acetate
CID 10717075
3-hept-1-enyl-4-hydroxynaphthalene-1,2-dione
CID 71334548
5-dodec-1-enyl-2-benzofuran-1,3-dione
CID 173109553
4-methoxy-8-oct-1-enylindolo[2,1-b]quinazoline-6,12-dione
CID 505813
2-[(E)-docos-1-enyl]naphthalene
CID 101307759
2-[(E)-dodec-1-enyl]naphthalene
CID 101304399
5-tridec-1-enylbenzene-1,3-diol
CID 71328262
5-[(E)-tetradec-1-enyl]benzene-1,3-diol
CID 102403768

Frequently Asked Questions

What is the IUPAC name of 4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol?
The IUPAC name of 4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol (CID 10457661) is 4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol.
What is the SMILES notation for 4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol?
The canonical SMILES for 4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol is CCCCC/C=C/c1ccc2c(c1)-c1ccccc1C(CC)N2S(=O)(=O)c1ccc(O)c(C)c1.
What is the InChIKey of 4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol?
The InChIKey is TWVDNNSMKHAGJE-FMIVXFBMSA-N. The full InChI is InChI=1S/C29H33NO3S/c1-4-6-7-8-9-12-22-15-17-28-26(20-22)24-13-10-11-14-25(24)27(5-2)30(28)34(32,33)23-16-18-29(31)21(3)19-23/h9-20,27,31H,4-8H2,1-3H3/b12-9+.
What are the key properties of 4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol?
4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol has a molecular weight of 475.65 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-ethyl-2-[(E)-hept-1-enyl]-6H-phenanthridin-5-yl]sulfonyl]-2-methylphenol is sourced from PubChem (CID 10457661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).