methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate

C32H37NO5 — CID 86615986

IUPACmethyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CC(C)C)Oc2ccc(-c3ccc(C(C)C)cc3)c(C=O)c2)cc1
InChIInChI=1S/C32H37NO5/c1-21(2)18-30(25-10-12-26(13-11-25)32(36)33-17-16-31(35)37-5)38-28-14-15-29(27(19-28)20-34)24-8-6-23(7-9-24)22(3)4/h6-15,19-22,30H,16-18H2,1-5H3,(H,33,36)
InChIKeyYXCDPYSCUVVVQH-UHFFFAOYSA-N
MW515.65 g/mol
LogP6.75
Rot. Bonds12

About methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate

methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate (PubChem CID 86615986) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate
PubChem CID86615986
Molecular FormulaC32H37NO5
Molecular Weight515.65 g/mol
Exact Mass515.27
IUPAC Namemethyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(CC(C)C)Oc2ccc(-c3ccc(C(C)C)cc3)c(C=O)c2)cc1
InChIInChI=1S/C32H37NO5/c1-21(2)18-30(25-10-12-26(13-11-25)32(36)33-17-16-31(35)37-5)38-28-14-15-29(27(19-28)20-34)24-8-6-23(7-9-24)22(3)4/h6-15,19-22,30H,16-18H2,1-5H3,(H,33,36)
InChIKeyYXCDPYSCUVVVQH-UHFFFAOYSA-N
XLogP6.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[4-[1-[3-cyano-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate
CID 67153545
methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
CID 67153519
3-[[4-[1-[4-(4-tert-butylphenyl)-3-(trifluoromethyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoic acid
CID 11555829
methyl 3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]-2-methylpropyl]benzoyl]amino]propanoate
CID 67153561
methyl 3-[[6-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]pyridine-3-carbonyl]amino]propanoate
CID 67980677
4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide
CID 141128183
methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
CID 67153609
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3-methylbutoxy]benzoyl]amino]propanoic acid
CID 59729416
3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid
CID 59729422
methyl 3-[[4-[1-[[6-(4-tert-butylphenyl)-3-pyridinyl]oxy]-4,4-dimethylpentyl]benzoyl]amino]propanoate
CID 67153562

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate (CID 86615986) is methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C(CC(C)C)Oc2ccc(-c3ccc(C(C)C)cc3)c(C=O)c2)cc1.
What is the InChIKey of methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate?
The InChIKey is YXCDPYSCUVVVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO5/c1-21(2)18-30(25-10-12-26(13-11-25)32(36)33-17-16-31(35)37-5)38-28-14-15-29(27(19-28)20-34)24-8-6-23(7-9-24)22(3)4/h6-15,19-22,30H,16-18H2,1-5H3,(H,33,36).
What are the key properties of methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate?
methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate has a molecular weight of 515.65 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[3-formyl-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzoyl]amino]propanoate is sourced from PubChem (CID 86615986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).