ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate

C27H29NO4 — CID 91559387

IUPACethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2ccccc2c2ccc(OCCCCOc3cccc(C)c3)cc21
InChIInChI=1S/C27H29NO4/c1-3-30-27(29)19-28-25-12-5-4-11-23(25)24-14-13-22(18-26(24)28)32-16-7-6-15-31-21-10-8-9-20(2)17-21/h4-5,8-14,17-18H,3,6-7,15-16,19H2,1-2H3
InChIKeyLNUIIYWHWQWKJC-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.90
Rot. Bonds10

About ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate

ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate (PubChem CID 91559387) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate
PubChem CID91559387
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Nameethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate
SMILESCCOC(=O)Cn1c2ccccc2c2ccc(OCCCCOc3cccc(C)c3)cc21
InChIInChI=1S/C27H29NO4/c1-3-30-27(29)19-28-25-12-5-4-11-23(25)24-14-13-22(18-26(24)28)32-16-7-6-15-31-21-10-8-9-20(2)17-21/h4-5,8-14,17-18H,3,6-7,15-16,19H2,1-2H3
InChIKeyLNUIIYWHWQWKJC-UHFFFAOYSA-N
XLogP5.90
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetamide
CID 69332968
ethyl 2-[2-(5-bromopentoxy)carbazol-9-yl]acetate
CID 91291482
2-[2-[5-(4-methylphenoxy)pentoxy]carbazol-9-yl]acetic acid
CID 58948597
methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate
CID 69332805
2-[2-(5-phenoxypentoxy)carbazol-9-yl]acetic acid
CID 58948689
2-[2-[5-(3-propan-2-ylphenoxy)pentoxy]carbazol-9-yl]acetic acid
CID 58948638
2-[2-[3-[3-(dimethylamino)phenoxy]propoxy]carbazol-9-yl]acetic acid
CID 58948620
2-[2-[4-(6-methoxynaphthalen-2-yl)oxybutoxy]carbazol-9-yl]acetic acid
CID 23627235
2-[2-[3-(3-propan-2-ylphenoxy)propoxy]carbazol-9-yl]acetic acid
CID 58948685
9-octadecyl-2-octoxycarbazole
CID 15163807
2-dodecoxy-9-dodecylcarbazole
CID 15163810
2-octoxy-9-octylcarbazole
CID 15163804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate (CID 91559387) is ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate is CCOC(=O)Cn1c2ccccc2c2ccc(OCCCCOc3cccc(C)c3)cc21.
What is the InChIKey of ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate?
The InChIKey is LNUIIYWHWQWKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-3-30-27(29)19-28-25-12-5-4-11-23(25)24-14-13-22(18-26(24)28)32-16-7-6-15-31-21-10-8-9-20(2)17-21/h4-5,8-14,17-18H,3,6-7,15-16,19H2,1-2H3.
What are the key properties of ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate?
ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate has a molecular weight of 431.53 g/mol, XLogP of 5.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(3-methylphenoxy)butoxy]carbazol-9-yl]acetate is sourced from PubChem (CID 91559387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).