N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide

C27H39NO4 — CID 143314102

IUPACN-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide
SMILESCCCCC(=O)NC1=CCC(C)(c2ccc(C(=O)CC(CCC(C)C)C(O)O)cc2)C=C1
InChIInChI=1S/C27H39NO4/c1-5-6-7-25(30)28-23-14-16-27(4,17-15-23)22-12-10-20(11-13-22)24(29)18-21(26(31)32)9-8-19(2)3/h10-16,19,21,26,31-32H,5-9,17-18H2,1-4H3,(H,28,30)
InChIKeyDVEUFOOJUULIBZ-UHFFFAOYSA-N
MW441.61 g/mol
LogP5.03
Rot. Bonds12

About N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide

N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide (PubChem CID 143314102) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide.

Molecular Properties

Compound NameN-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide
PubChem CID143314102
Molecular FormulaC27H39NO4
Molecular Weight441.61 g/mol
Exact Mass441.29
IUPAC NameN-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide
SMILESCCCCC(=O)NC1=CCC(C)(c2ccc(C(=O)CC(CCC(C)C)C(O)O)cc2)C=C1
InChIInChI=1S/C27H39NO4/c1-5-6-7-25(30)28-23-14-16-27(4,17-15-23)22-12-10-20(11-13-22)24(29)18-21(26(31)32)9-8-19(2)3/h10-16,19,21,26,31-32H,5-9,17-18H2,1-4H3,(H,28,30)
InChIKeyDVEUFOOJUULIBZ-UHFFFAOYSA-N
XLogP5.03
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one
CID 58369558
4-hydroxy-3-[(E)-3-[4-(4-methoxybutanoyl)phenyl]prop-2-enoyl]-6-methyl-1H-pyridin-2-one
CID 137160555
N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide
CID 139815335
N-[4-[4-[3-(dihydroxymethyl)-5-methylhexanoyl]phenyl]phenyl]pentanamide
CID 143314244
4-butyl-N-[(3E,5Z)-7-[4-(2-ethylpentanoyl)phenyl]octa-1,3,5-trien-4-yl]benzamide;methanediol
CID 143314265
1-[4-[(3Z,5E)-5-aminoocta-3,5,7-trien-2-yl]phenyl]ethanone;2,2-dimethylpropane-1,1-diol;ethane;5-methylhexan-2-one
CID 143404533
2-(4-butanoyl-3-ethylphenyl)-N-(6-methylcyclohexa-1,5-dien-1-yl)acetamide;(Z)-9-hydroxy-7,8-dimethylnon-8-en-4-one
CID 168899782

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide?
The IUPAC name of N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide (CID 143314102) is N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide.
What is the SMILES notation for N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide?
The canonical SMILES for N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide is CCCCC(=O)NC1=CCC(C)(c2ccc(C(=O)CC(CCC(C)C)C(O)O)cc2)C=C1.
What is the InChIKey of N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide?
The InChIKey is DVEUFOOJUULIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4/c1-5-6-7-25(30)28-23-14-16-27(4,17-15-23)22-12-10-20(11-13-22)24(29)18-21(26(31)32)9-8-19(2)3/h10-16,19,21,26,31-32H,5-9,17-18H2,1-4H3,(H,28,30).
What are the key properties of N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide?
N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide has a molecular weight of 441.61 g/mol, XLogP of 5.03, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(dihydroxymethyl)-6-methylheptanoyl]phenyl]-4-methylcyclohexa-1,5-dien-1-yl]pentanamide is sourced from PubChem (CID 143314102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).