[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

C27H27ClN2O4 — CID 2386650

IUPAC[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCCn1c2ccccc2c2cc(NC(=O)COC(=O)CCCOc3ccc(Cl)cc3C)ccc21
InChIInChI=1S/C27H27ClN2O4/c1-3-30-23-8-5-4-7-21(23)22-16-20(11-12-24(22)30)29-26(31)17-34-27(32)9-6-14-33-25-13-10-19(28)15-18(25)2/h4-5,7-8,10-13,15-16H,3,6,9,14,17H2,1-2H3,(H,29,31)
InChIKeyLDLCNUOBAZTLOY-UHFFFAOYSA-N
MW478.98 g/mol
LogP6.12
Rot. Bonds9

About [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate

[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (PubChem CID 2386650) has the molecular formula C27H27ClN2O4 and a molecular weight of 478.98 g/mol. Its IUPAC name is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
PubChem CID2386650
Molecular FormulaC27H27ClN2O4
Molecular Weight478.98 g/mol
Exact Mass478.17
IUPAC Name[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
SMILESCCn1c2ccccc2c2cc(NC(=O)COC(=O)CCCOc3ccc(Cl)cc3C)ccc21
InChIInChI=1S/C27H27ClN2O4/c1-3-30-23-8-5-4-7-21(23)22-16-20(11-12-24(22)30)29-26(31)17-34-27(32)9-6-14-33-25-13-10-19(28)15-18(25)2/h4-5,7-8,10-13,15-16H,3,6,9,14,17H2,1-2H3,(H,29,31)
InChIKeyLDLCNUOBAZTLOY-UHFFFAOYSA-N
XLogP6.12
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 2085818
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 17260200
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
[2-(tert-butylamino)-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 2517583
3-(4-chlorophenyl)-N-(9-ethylcarbazol-3-yl)propanamide
CID 100589996
N-(9-ethylcarbazol-3-yl)-3-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 3107349
3-ethoxy-N-(9-ethylcarbazol-3-yl)propanamide
CID 56502139
[2-(4-methoxyanilino)-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 2357919
5-[(9-ethylcarbazol-3-yl)amino]-5-oxopentanoic acid
CID 3498432
N-(9-ethylcarbazol-3-yl)-2-naphthalen-2-yloxyacetamide
CID 3107361
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 3458466
N-(9-ethylcarbazol-3-yl)-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide
CID 20861837

Frequently Asked Questions

What is the IUPAC name of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The IUPAC name of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate (CID 2386650) is [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate.
What is the SMILES notation for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The canonical SMILES for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is CCn1c2ccccc2c2cc(NC(=O)COC(=O)CCCOc3ccc(Cl)cc3C)ccc21.
What is the InChIKey of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
The InChIKey is LDLCNUOBAZTLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O4/c1-3-30-23-8-5-4-7-21(23)22-16-20(11-12-24(22)30)29-26(31)17-34-27(32)9-6-14-33-25-13-10-19(28)15-18(25)2/h4-5,7-8,10-13,15-16H,3,6,9,14,17H2,1-2H3,(H,29,31).
What are the key properties of [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate?
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate has a molecular weight of 478.98 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate is sourced from PubChem (CID 2386650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).