2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate

C25H29NO6 — CID 6062932

IUPAC2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate
SMILESCC(C)COC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C25H29NO6/c1-16(2)13-29-20-8-6-19(7-9-20)24(27)26-21(25(28)30-14-17(3)4)11-18-5-10-22-23(12-18)32-15-31-22/h5-12,16-17H,13-15H2,1-4H3,(H,26,27)/b21-11-
InChIKeyUDOIBHTYTIXKFA-NHDPSOOVSA-N
MW439.51 g/mol
LogP4.42
Rot. Bonds9

About 2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate

2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate (PubChem CID 6062932) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate
PubChem CID6062932
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate
SMILESCC(C)COC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C25H29NO6/c1-16(2)13-29-20-8-6-19(7-9-20)24(27)26-21(25(28)30-14-17(3)4)11-18-5-10-22-23(12-18)32-15-31-22/h5-12,16-17H,13-15H2,1-4H3,(H,26,27)/b21-11-
InChIKeyUDOIBHTYTIXKFA-NHDPSOOVSA-N
XLogP4.42
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-2-[(4-butoxybenzoyl)amino]prop-2-enoic acid
CID 2908663
N-[1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3844545
N-[3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 1118010
N-[(Z)-3-amino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 7380816
N-[1-(1,3-benzodioxol-5-yl)-3-(benzylamino)-3-oxoprop-1-en-2-yl]-4-propoxybenzamide
CID 2897598
prop-2-enyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoate
CID 2257782
2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 3807557
(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650760
3-[[3-(1,3-benzodioxol-5-yl)-2-[(4-bromobenzoyl)amino]prop-2-enoyl]amino]propyl acetate
CID 2887489
N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 1337441
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
N-[1-(1,3-benzodioxol-5-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 1001960

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate?
The IUPAC name of 2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate (CID 6062932) is 2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate.
What is the SMILES notation for 2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate?
The canonical SMILES for 2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate is CC(C)COC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate?
The InChIKey is UDOIBHTYTIXKFA-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H29NO6/c1-16(2)13-29-20-8-6-19(7-9-20)24(27)26-21(25(28)30-14-17(3)4)11-18-5-10-22-23(12-18)32-15-31-22/h5-12,16-17H,13-15H2,1-4H3,(H,26,27)/b21-11-.
What are the key properties of 2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate?
2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate has a molecular weight of 439.51 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[[4-(2-methylpropoxy)benzoyl]amino]prop-2-enoate is sourced from PubChem (CID 6062932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).