3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione

C30H40N2O4 — CID 57054989

IUPAC3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
SMILESCCCCCCCC1=CC(=O)N(Cc2ccccc2CN2C(=O)C=C(CCCCCCC)C2=O)C1=O
InChIInChI=1S/C30H40N2O4/c1-3-5-7-9-11-15-23-19-27(33)31(29(23)35)21-25-17-13-14-18-26(25)22-32-28(34)20-24(30(32)36)16-12-10-8-6-4-2/h13-14,17-20H,3-12,15-16,21-22H2,1-2H3
InChIKeyFSQSFRQRQJDCAV-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.00
Rot. Bonds16

About 3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione

3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione (PubChem CID 57054989) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is 3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
PubChem CID57054989
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
SMILESCCCCCCCC1=CC(=O)N(Cc2ccccc2CN2C(=O)C=C(CCCCCCC)C2=O)C1=O
InChIInChI=1S/C30H40N2O4/c1-3-5-7-9-11-15-23-19-27(33)31(29(23)35)21-25-17-13-14-18-26(25)22-32-28(34)20-24(30(32)36)16-12-10-8-6-4-2/h13-14,17-20H,3-12,15-16,21-22H2,1-2H3
InChIKeyFSQSFRQRQJDCAV-UHFFFAOYSA-N
XLogP6.00
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione
CID 57059146
3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione
CID 57273700
1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one
CID 10365178
1-dodecyl-2-hexylbenzene
CID 19371073
1,2-di(undecyl)benzene
CID 3019479
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
3-decyl-2,5-dioxopyrrole-1-carboxamide
CID 139748000
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-dihexylbenzene;hydrate
CID 172833093
(5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one
CID 10088226

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
The IUPAC name of 3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione (CID 57054989) is 3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione is CCCCCCCC1=CC(=O)N(Cc2ccccc2CN2C(=O)C=C(CCCCCCC)C2=O)C1=O.
What is the InChIKey of 3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
The InChIKey is FSQSFRQRQJDCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-3-5-7-9-11-15-23-19-27(33)31(29(23)35)21-25-17-13-14-18-26(25)22-32-28(34)20-24(30(32)36)16-12-10-8-6-4-2/h13-14,17-20H,3-12,15-16,21-22H2,1-2H3.
What are the key properties of 3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione?
3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione has a molecular weight of 492.66 g/mol, XLogP of 6.00, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 57054989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).