2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid

C35H50ClNO2 — CID 71682359

IUPAC2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid
SMILESC/C(=C\Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C35H50ClNO2/c1-24(2)10-7-11-25(3)12-8-13-26(4)14-9-15-27(5)20-21-37-33-19-17-30(36)23-32(33)31-18-16-29(22-34(31)37)28(6)35(38)39/h16-20,22-26,28H,7-15,21H2,1-6H3,(H,38,39)/b27-20+/t25-,26-,28?/m1/s1
InChIKeyVXRDMDBFZQPZFB-HCKKOKALSA-N
MW552.24 g/mol
LogP11.02
Rot. Bonds16

About 2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid

2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid (PubChem CID 71682359) has the molecular formula C35H50ClNO2 and a molecular weight of 552.24 g/mol. Its IUPAC name is 2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid
PubChem CID71682359
Molecular FormulaC35H50ClNO2
Molecular Weight552.24 g/mol
Exact Mass551.35
IUPAC Name2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid
SMILESC/C(=C\Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C35H50ClNO2/c1-24(2)10-7-11-25(3)12-8-13-26(4)14-9-15-27(5)20-21-37-33-19-17-30(36)23-32(33)31-18-16-29(22-34(31)37)28(6)35(38)39/h16-20,22-26,28H,7-15,21H2,1-6H3,(H,38,39)/b27-20+/t25-,26-,28?/m1/s1
InChIKeyVXRDMDBFZQPZFB-HCKKOKALSA-N
XLogP11.02
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.24
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid?
The IUPAC name of 2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid (CID 71682359) is 2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid.
What is the SMILES notation for 2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid?
The canonical SMILES for 2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid is C/C(=C\Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid?
The InChIKey is VXRDMDBFZQPZFB-HCKKOKALSA-N. The full InChI is InChI=1S/C35H50ClNO2/c1-24(2)10-7-11-25(3)12-8-13-26(4)14-9-15-27(5)20-21-37-33-19-17-30(36)23-32(33)31-18-16-29(22-34(31)37)28(6)35(38)39/h16-20,22-26,28H,7-15,21H2,1-6H3,(H,38,39)/b27-20+/t25-,26-,28?/m1/s1.
What are the key properties of 2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid?
2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid has a molecular weight of 552.24 g/mol, XLogP of 11.02, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid is sourced from PubChem (CID 71682359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).