ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate

C30H32ClNO5 — CID 44581449

IUPACethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1cccc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C30H32ClNO5/c1-2-35-29(34)27(20-21-10-12-23(31)13-11-21)32(24-14-16-30(17-15-24)36-18-19-37-30)28(33)26-9-5-7-22-6-3-4-8-25(22)26/h3-13,24,27H,2,14-20H2,1H3
InChIKeyBBJLFAYVLUMMBT-UHFFFAOYSA-N
MW522.04 g/mol
LogP5.80
Rot. Bonds7

About ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate

ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate (PubChem CID 44581449) has the molecular formula C30H32ClNO5 and a molecular weight of 522.04 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate
PubChem CID44581449
Molecular FormulaC30H32ClNO5
Molecular Weight522.04 g/mol
Exact Mass521.20
IUPAC Nameethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1cccc2ccccc12)C1CCC2(CC1)OCCO2
InChIInChI=1S/C30H32ClNO5/c1-2-35-29(34)27(20-21-10-12-23(31)13-11-21)32(24-14-16-30(17-15-24)36-18-19-37-30)28(33)26-9-5-7-22-6-3-4-8-25(22)26/h3-13,24,27H,2,14-20H2,1H3
InChIKeyBBJLFAYVLUMMBT-UHFFFAOYSA-N
XLogP5.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.04
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate (CID 44581449) is ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate is CCOC(=O)C(Cc1ccc(Cl)cc1)N(C(=O)c1cccc2ccccc12)C1CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate?
The InChIKey is BBJLFAYVLUMMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO5/c1-2-35-29(34)27(20-21-10-12-23(31)13-11-21)32(24-14-16-30(17-15-24)36-18-19-37-30)28(33)26-9-5-7-22-6-3-4-8-25(22)26/h3-13,24,27H,2,14-20H2,1H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate?
ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate has a molecular weight of 522.04 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-[1,4-dioxaspiro[4.5]decan-8-yl(naphthalene-1-carbonyl)amino]propanoate is sourced from PubChem (CID 44581449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).