4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid

C41H50N2O7 — CID 14227908

IUPAC4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Oc3ccc(NC(=O)CCC(=O)O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C41H50N2O7/c1-7-40(3,4)27-15-20-34(33(25-27)41(5,6)8-2)49-24-12-11-23-42-39(48)32-26-35(30-13-9-10-14-31(30)38(32)47)50-29-18-16-28(17-19-29)43-36(44)21-22-37(45)46/h9-10,13-20,25-26,47H,7-8,11-12,21-24H2,1-6H3,(H,42,48)(H,43,44)(H,45,46)
InChIKeyHYAYLMCCVRCGED-UHFFFAOYSA-N
MW682.86 g/mol
LogP9.11
Rot. Bonds17

About 4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid

4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid (PubChem CID 14227908) has the molecular formula C41H50N2O7 and a molecular weight of 682.86 g/mol. Its IUPAC name is 4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid
PubChem CID14227908
Molecular FormulaC41H50N2O7
Molecular Weight682.86 g/mol
Exact Mass682.36
IUPAC Name4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid
SMILESCCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Oc3ccc(NC(=O)CCC(=O)O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1
InChIInChI=1S/C41H50N2O7/c1-7-40(3,4)27-15-20-34(33(25-27)41(5,6)8-2)49-24-12-11-23-42-39(48)32-26-35(30-13-9-10-14-31(30)38(32)47)50-29-18-16-28(17-19-29)43-36(44)21-22-37(45)46/h9-10,13-20,25-26,47H,7-8,11-12,21-24H2,1-6H3,(H,42,48)(H,43,44)(H,45,46)
InChIKeyHYAYLMCCVRCGED-UHFFFAOYSA-N
XLogP9.11
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.86
LogP ≤ 59.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4'-Ethoxy-3-hydroxy-2-naphthanilide
CID 78443
3-Hydroxy-4'-methoxy-2-naphthanilide
CID 66721
2-Naphthalenecarboxamide, N-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-
CID 122566
2-Naphthalenecarboxamide, 3-hydroxy-N-(4-methoxy-2-methylphenyl)-
CID 77272
N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropyl)-2-(2-methoxyphenyl)acetamide
CID 53323099
3-(2-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylamino)-2-oxoethyl)-4-methoxybenzoic acid
CID 53325764
N-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylphenethyl)-2-(2-methoxyphenyl)acetamide
CID 53325767
N-(4-ethoxyphenyl)-3-methoxynaphthalene-2-carboxamide
CID 790575
N-(4-hydroxyphenyl)-3-methoxy-2-naphthalenecarboxamide
CID 808688
3-methoxy-N-(2-oxochromen-6-yl)naphthalene-2-carboxamide
CID 965782
[4-(4,9-diethoxy-1-oxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 9931112
2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 10181299

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid (CID 14227908) is 4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid is CCC(C)(C)c1ccc(OCCCCNC(=O)c2cc(Oc3ccc(NC(=O)CCC(=O)O)cc3)c3ccccc3c2O)c(C(C)(C)CC)c1.
What is the InChIKey of 4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid?
The InChIKey is HYAYLMCCVRCGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N2O7/c1-7-40(3,4)27-15-20-34(33(25-27)41(5,6)8-2)49-24-12-11-23-42-39(48)32-26-35(30-13-9-10-14-31(30)38(32)47)50-29-18-16-28(17-19-29)43-36(44)21-22-37(45)46/h9-10,13-20,25-26,47H,7-8,11-12,21-24H2,1-6H3,(H,42,48)(H,43,44)(H,45,46).
What are the key properties of 4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid?
4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid has a molecular weight of 682.86 g/mol, XLogP of 9.11, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoyl]-4-hydroxynaphthalen-1-yl]oxyanilino]-4-oxobutanoic acid is sourced from PubChem (CID 14227908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).