N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide

C31H37NO5 — CID 142055742

IUPACN-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCc2cc(CC(OC(C)C)C(O)=C3CC3)ccc2-c2ccoc2)c(C)c1
InChIInChI=1S/C31H37NO5/c1-5-13-36-26-9-11-27(21(4)15-26)31(34)32-18-25-16-22(6-10-28(25)24-12-14-35-19-24)17-29(37-20(2)3)30(33)23-7-8-23/h6,9-12,14-16,19-20,29,33H,5,7-8,13,17-18H2,1-4H3,(H,32,34)
InChIKeyDTVLMUCKTLVRET-UHFFFAOYSA-N
MW503.64 g/mol
LogP6.92
Rot. Bonds12

About N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide

N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide (PubChem CID 142055742) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide
PubChem CID142055742
Molecular FormulaC31H37NO5
Molecular Weight503.64 g/mol
Exact Mass503.27
IUPAC NameN-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NCc2cc(CC(OC(C)C)C(O)=C3CC3)ccc2-c2ccoc2)c(C)c1
InChIInChI=1S/C31H37NO5/c1-5-13-36-26-9-11-27(21(4)15-26)31(34)32-18-25-16-22(6-10-28(25)24-12-14-35-19-24)17-29(37-20(2)3)30(33)23-7-8-23/h6,9-12,14-16,19-20,29,33H,5,7-8,13,17-18H2,1-4H3,(H,32,34)
InChIKeyDTVLMUCKTLVRET-UHFFFAOYSA-N
XLogP6.92
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[1-(4-chloro-2,5-dimethylphenyl)ethenylamino]methyl]-4-(furan-3-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 142176281
3-[3-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-cyclopentyloxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22493898
3-[2-[[(2-chloro-4-propoxybenzoyl)amino]methyl]-4-pyridinyl]-2-propan-2-yloxypropanoic acid
CID 20777298
3-[3-[[(4-chloro-2-methylbenzoyl)amino]methyl]-4-methylphenyl]-2-propan-2-yloxypropanoic acid
CID 142055632
3-(furan-3-yl)-N-[(2-methyl-4-propoxyphenyl)methyl]propanamide
CID 119046393
3-[3-[[(2,4-dichlorobenzoyl)amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494005
3-[4-methoxy-3-[[[4-(4-methoxyphenyl)benzoyl]amino]methyl]phenyl]-2-propan-2-yloxypropanoic acid
CID 20777274
ethyl 3-[3-[[(4-chloro-2-fluorobenzoyl)amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoate
CID 22494185
2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one
CID 82264521
3-[3-[[[4-(4-ethylphenyl)benzoyl]amino]methyl]-4-methoxyphenyl]-2-propan-2-yloxypropanoic acid
CID 22494244
3-[3-[[[5-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-4-(5-methylthiophen-2-yl)phenyl]-2-propan-2-yloxypropanoic acid
CID 22494087
4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide?
The IUPAC name of N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide (CID 142055742) is N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide.
What is the SMILES notation for N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide?
The canonical SMILES for N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide is CCCOc1ccc(C(=O)NCc2cc(CC(OC(C)C)C(O)=C3CC3)ccc2-c2ccoc2)c(C)c1.
What is the InChIKey of N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide?
The InChIKey is DTVLMUCKTLVRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-5-13-36-26-9-11-27(21(4)15-26)31(34)32-18-25-16-22(6-10-28(25)24-12-14-35-19-24)17-29(37-20(2)3)30(33)23-7-8-23/h6,9-12,14-16,19-20,29,33H,5,7-8,13,17-18H2,1-4H3,(H,32,34).
What are the key properties of N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide?
N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide has a molecular weight of 503.64 g/mol, XLogP of 6.92, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-cyclopropylidene-3-hydroxy-2-propan-2-yloxypropyl)-2-(furan-3-yl)phenyl]methyl]-2-methyl-4-propoxybenzamide is sourced from PubChem (CID 142055742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).