[2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate

C35H46N2O6 — CID 91696287

IUPAC[2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NC(=O)COC(C)=O)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C35H46N2O6/c1-8-34(4,5)24-16-17-30(28(20-24)35(6,7)9-2)42-19-13-12-18-36-33(41)27-21-29(37-31(39)22-43-23(3)38)25-14-10-11-15-26(25)32(27)40/h10-11,14-17,20-21,40H,8-9,12-13,18-19,22H2,1-7H3,(H,36,41)(H,37,39)
InChIKeyHPGNUEDZICYURX-UHFFFAOYSA-N
MW590.76 g/mol
LogP7.01
Rot. Bonds14

About [2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate

[2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate (PubChem CID 91696287) has the molecular formula C35H46N2O6 and a molecular weight of 590.76 g/mol. Its IUPAC name is [2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate
PubChem CID91696287
Molecular FormulaC35H46N2O6
Molecular Weight590.76 g/mol
Exact Mass590.34
IUPAC Name[2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NC(=O)COC(C)=O)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C35H46N2O6/c1-8-34(4,5)24-16-17-30(28(20-24)35(6,7)9-2)42-19-13-12-18-36-33(41)27-21-29(37-31(39)22-43-23(3)38)25-14-10-11-15-26(25)32(27)40/h10-11,14-17,20-21,40H,8-9,12-13,18-19,22H2,1-7H3,(H,36,41)(H,37,39)
InChIKeyHPGNUEDZICYURX-UHFFFAOYSA-N
XLogP7.01
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate?
The IUPAC name of [2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate (CID 91696287) is [2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(NC(=O)COC(C)=O)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of [2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate?
The InChIKey is HPGNUEDZICYURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O6/c1-8-34(4,5)24-16-17-30(28(20-24)35(6,7)9-2)42-19-13-12-18-36-33(41)27-21-29(37-31(39)22-43-23(3)38)25-14-10-11-15-26(25)32(27)40/h10-11,14-17,20-21,40H,8-9,12-13,18-19,22H2,1-7H3,(H,36,41)(H,37,39).
What are the key properties of [2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate?
[2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate has a molecular weight of 590.76 g/mol, XLogP of 7.01, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]amino]-2-oxoethyl] acetate is sourced from PubChem (CID 91696287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).