4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid

C33H28N2O4 — CID 171460430

IUPAC4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid
SMILESCCNC(=O)c1cc(C(=O)NCC)cc(-c2c3ccccc3c(-c3ccc(C(=O)O)cc3)c3ccccc23)c1
InChIInChI=1S/C33H28N2O4/c1-3-34-31(36)23-17-22(18-24(19-23)32(37)35-4-2)30-27-11-7-5-9-25(27)29(26-10-6-8-12-28(26)30)20-13-15-21(16-14-20)33(38)39/h5-19H,3-4H2,1-2H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyGDCCCHFMXHXZJO-UHFFFAOYSA-N
MW516.60 g/mol
LogP6.52
Rot. Bonds7

About 4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid

4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid (PubChem CID 171460430) has the molecular formula C33H28N2O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid
PubChem CID171460430
Molecular FormulaC33H28N2O4
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Name4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid
SMILESCCNC(=O)c1cc(C(=O)NCC)cc(-c2c3ccccc3c(-c3ccc(C(=O)O)cc3)c3ccccc23)c1
InChIInChI=1S/C33H28N2O4/c1-3-34-31(36)23-17-22(18-24(19-23)32(37)35-4-2)30-27-11-7-5-9-25(27)29(26-10-6-8-12-28(26)30)20-13-15-21(16-14-20)33(38)39/h5-19H,3-4H2,1-2H3,(H,34,36)(H,35,37)(H,38,39)
InChIKeyGDCCCHFMXHXZJO-UHFFFAOYSA-N
XLogP6.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(ethylcarbamoyl)-2-methylphenyl]benzoic acid
CID 86221983
N-ethylbenzamide
CID 160772566
N-ethylbenzamide;hydrochloride
CID 57444995
2-chloro-5-[3-(ethylcarbamoyl)phenyl]benzoic acid
CID 53227848
5-[3-(ethylcarbamoyl)phenyl]pyridine-3-carboxylic acid
CID 53224075
3-N-[[4-[[[3-(benzylcarbamoyl)benzoyl]amino]methyl]phenyl]methyl]-1-N-ethylbenzene-1,3-dicarboxamide
CID 176788614
4-benzyl-N-ethylbenzamide
CID 134120069
ethane;4-phenylbenzoic acid;propane
CID 156791718
4-[3-(ethylcarbamoyl)phenyl]-2-hydroxybenzoic acid
CID 53227834
4-benzamido-N-ethylbenzamide
CID 17153265
4-(ethylcarbamoyl)-2,6-dimethylbenzoic acid
CID 20619420
4-(benzamidomethyl)benzoic acid
CID 10879683

Frequently Asked Questions

What is the IUPAC name of 4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid?
The IUPAC name of 4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid (CID 171460430) is 4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid.
What is the SMILES notation for 4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid?
The canonical SMILES for 4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid is CCNC(=O)c1cc(C(=O)NCC)cc(-c2c3ccccc3c(-c3ccc(C(=O)O)cc3)c3ccccc23)c1.
What is the InChIKey of 4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid?
The InChIKey is GDCCCHFMXHXZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O4/c1-3-34-31(36)23-17-22(18-24(19-23)32(37)35-4-2)30-27-11-7-5-9-25(27)29(26-10-6-8-12-28(26)30)20-13-15-21(16-14-20)33(38)39/h5-19H,3-4H2,1-2H3,(H,34,36)(H,35,37)(H,38,39).
What are the key properties of 4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid?
4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid has a molecular weight of 516.60 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[3,5-bis(ethylcarbamoyl)phenyl]anthracen-9-yl]benzoic acid is sourced from PubChem (CID 171460430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).