N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C41H43FN4O4 — CID 143871378

IUPACN-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESC=C(C)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1NC1CCCCC1.CC(C)(C)OC(=O)CC(=O)O
InChIInChI=1S/C34H31FN4.C7H12O4/c1-21(2)25-17-16-24(20-29(25)36-23-9-4-3-5-10-23)39-31-13-7-6-11-26(31)33-27(12-8-14-32(33)39)34-37-28-18-15-22(35)19-30(28)38-34;1-7(2,3)11-6(10)4-5(8)9/h6-8,11-20,23,36H,1,3-5,9-10H2,2H3,(H,37,38);4H2,1-3H3,(H,8,9)
InChIKeyVMQLHNUBRUHNER-UHFFFAOYSA-N
MW674.82 g/mol
LogP10.05
Rot. Bonds7

About N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 143871378) has the molecular formula C41H43FN4O4 and a molecular weight of 674.82 g/mol. Its IUPAC name is N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound NameN-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID143871378
Molecular FormulaC41H43FN4O4
Molecular Weight674.82 g/mol
Exact Mass674.33
IUPAC NameN-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESC=C(C)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1NC1CCCCC1.CC(C)(C)OC(=O)CC(=O)O
InChIInChI=1S/C34H31FN4.C7H12O4/c1-21(2)25-17-16-24(20-29(25)36-23-9-4-3-5-10-23)39-31-13-7-6-11-26(31)33-27(12-8-14-32(33)39)34-37-28-18-15-22(35)19-30(28)38-34;1-7(2,3)11-6(10)4-5(8)9/h6-8,11-20,23,36H,1,3-5,9-10H2,2H3,(H,37,38);4H2,1-3H3,(H,8,9)
InChIKeyVMQLHNUBRUHNER-UHFFFAOYSA-N
XLogP10.05
TPSA109.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.82
LogP ≤ 510.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 143871378) is N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is C=C(C)c1ccc(-n2c3ccccc3c3c(-c4nc5ccc(F)cc5[nH]4)cccc32)cc1NC1CCCCC1.CC(C)(C)OC(=O)CC(=O)O.
What is the InChIKey of N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is VMQLHNUBRUHNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4.C7H12O4/c1-21(2)25-17-16-24(20-29(25)36-23-9-4-3-5-10-23)39-31-13-7-6-11-26(31)33-27(12-8-14-32(33)39)34-37-28-18-15-22(35)19-30(28)38-34;1-7(2,3)11-6(10)4-5(8)9/h6-8,11-20,23,36H,1,3-5,9-10H2,2H3,(H,37,38);4H2,1-3H3,(H,8,9).
What are the key properties of N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 674.82 g/mol, XLogP of 10.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-prop-1-en-2-ylaniline;3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 143871378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).