4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid

C28H29NO4 — CID 175213708

IUPAC4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
SMILESCCCCCCCCn1c2ccccc2c2cc(OC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C28H29NO4/c1-2-3-4-5-6-9-18-29-25-11-8-7-10-23(25)24-19-22(16-17-26(24)29)33-28(32)21-14-12-20(13-15-21)27(30)31/h7-8,10-17,19H,2-6,9,18H2,1H3,(H,30,31)
InChIKeySYNUIULDJOTJQL-UHFFFAOYSA-N
MW443.54 g/mol
LogP7.07
Rot. Bonds10

About 4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid

4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid (PubChem CID 175213708) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
PubChem CID175213708
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
SMILESCCCCCCCCn1c2ccccc2c2cc(OC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C28H29NO4/c1-2-3-4-5-6-9-18-29-25-11-8-7-10-23(25)24-19-22(16-17-26(24)29)33-28(32)21-14-12-20(13-15-21)27(30)31/h7-8,10-17,19H,2-6,9,18H2,1H3,(H,30,31)
InChIKeySYNUIULDJOTJQL-UHFFFAOYSA-N
XLogP7.07
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate
CID 175601220
benzene;9-octylcarbazole
CID 175067369
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
2-(9-hexylcarbazole-3-carbonyl)benzoic acid
CID 135031219
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
9-docosylcarbazole
CID 10528568
9-hexadecylcarbazole
CID 4166588
7-methoxy-9-pentylcarbazole-3-carboxylic acid
CID 66739603
9-butyl-3-methoxycarbazole
CID 132503458
5-(3-methoxycarbazol-9-yl)pentan-1-ol
CID 153297193
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
2-[6-(2-carboxybenzoyl)-9-hexylcarbazole-3-carbonyl]benzoic acid
CID 135031024

Frequently Asked Questions

What is the IUPAC name of 4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid?
The IUPAC name of 4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid (CID 175213708) is 4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid.
What is the SMILES notation for 4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid?
The canonical SMILES for 4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid is CCCCCCCCn1c2ccccc2c2cc(OC(=O)c3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid?
The InChIKey is SYNUIULDJOTJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-2-3-4-5-6-9-18-29-25-11-8-7-10-23(25)24-19-22(16-17-26(24)29)33-28(32)21-14-12-20(13-15-21)27(30)31/h7-8,10-17,19H,2-6,9,18H2,1H3,(H,30,31).
What are the key properties of 4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid?
4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid has a molecular weight of 443.54 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid is sourced from PubChem (CID 175213708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).