ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid

C25H31NO4 — CID 177182416

IUPACethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid
SMILESCCOC(=O)CCCc1ccccc1.O=C(O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H15NO2.C12H16O2/c15-13(16)14-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h7,14H,1-6H2,(H,15,16);3-5,7-8H,2,6,9-10H2,1H3
InChIKeyOBQRYPHPBOPXPT-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.33
Rot. Bonds6

About ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid

ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid (PubChem CID 177182416) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid.

Molecular Properties

Compound Nameethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid
PubChem CID177182416
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Nameethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid
SMILESCCOC(=O)CCCc1ccccc1.O=C(O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H15NO2.C12H16O2/c15-13(16)14-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h7,14H,1-6H2,(H,15,16);3-5,7-8H,2,6,9-10H2,1H3
InChIKeyOBQRYPHPBOPXPT-UHFFFAOYSA-N
XLogP5.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-4-phenylbutanoate
CID 162659475
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpentylsulfonyl)urea
CID 158385340
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid;propan-2-yl 3-pyrimidin-2-ylpropanoate
CID 171501050
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl (E)-10-oxo-12-phenyldodec-8-enoate
CID 11652605
benzyl 4-phenylbutanoate
CID 11961623
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-phenylbutan-2-ylsulfonyl)urea
CID 158937407
ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 68625775

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid?
The IUPAC name of ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid (CID 177182416) is ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid.
What is the SMILES notation for ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid?
The canonical SMILES for ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid is CCOC(=O)CCCc1ccccc1.O=C(O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid?
The InChIKey is OBQRYPHPBOPXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2.C12H16O2/c15-13(16)14-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h7,14H,1-6H2,(H,15,16);3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid?
ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid has a molecular weight of 409.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenylbutanoate;1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamic acid is sourced from PubChem (CID 177182416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).