dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate

C19H26O4 — CID 170549900

IUPACdipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate
SMILESCC(C)OC(=O)C(=Cc1ccc(C(C)C)cc1)C(=O)OC(C)C
InChIInChI=1S/C19H26O4/c1-12(2)16-9-7-15(8-10-16)11-17(18(20)22-13(3)4)19(21)23-14(5)6/h7-14H,1-6H3
InChIKeyRKIOWUZYSIVJOO-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.10
Rot. Bonds6

About dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate

dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate (PubChem CID 170549900) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate
PubChem CID170549900
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namedipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate
SMILESCC(C)OC(=O)C(=Cc1ccc(C(C)C)cc1)C(=O)OC(C)C
InChIInChI=1S/C19H26O4/c1-12(2)16-9-7-15(8-10-16)11-17(18(20)22-13(3)4)19(21)23-14(5)6/h7-14H,1-6H3
InChIKeyRKIOWUZYSIVJOO-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 67541560
dipropan-2-yl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645608
propan-2-yl (2Z)-3-oxo-2-[[4-[[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenoxy]methoxy]phenyl]methylidene]butanoate
CID 21235583
dipropan-2-yl 2,4-bis[[4-(diethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139645615
propan-2-yl (2E)-2-[(4-nitrophenyl)methylidene]-3-oxobutanoate
CID 11747843
N,N'-bis(2-methoxyphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide
CID 2445487
[4-[(Z)-3-oxo-2-propan-2-yloxycarbonylbut-1-enyl]phenyl] benzoate
CID 2315848
diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate
CID 159438211
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
methyl 2-[phenyl(trifluoromethyl)carbamoyl]-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 91021745
N,N'-bis(3,4-dimethylphenyl)-2-[(4-propan-2-ylphenyl)methylidene]propanediamide
CID 3331137
4-propan-2-ylbenzaldehyde
CID 326

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate (CID 170549900) is dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate is CC(C)OC(=O)C(=Cc1ccc(C(C)C)cc1)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate?
The InChIKey is RKIOWUZYSIVJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-12(2)16-9-7-15(8-10-16)11-17(18(20)22-13(3)4)19(21)23-14(5)6/h7-14H,1-6H3.
What are the key properties of dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate?
dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate has a molecular weight of 318.41 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate is sourced from PubChem (CID 170549900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).