(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide

C20H20ClNO6 — CID 9483458

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H20ClNO6/c1-24-15-8-13(9-16(25-2)20(15)26-3)10-22-18(23)5-4-12-6-14(21)19-17(7-12)27-11-28-19/h4-9H,10-11H2,1-3H3,(H,22,23)/b5-4+
InChIKeyNGDAPVJHDIPJAU-SNAWJCMRSA-N
MW405.83 g/mol
LogP3.42
Rot. Bonds7

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 9483458) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
PubChem CID9483458
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H20ClNO6/c1-24-15-8-13(9-16(25-2)20(15)26-3)10-22-18(23)5-4-12-6-14(21)19-17(7-12)27-11-28-19/h4-9H,10-11H2,1-3H3,(H,22,23)/b5-4+
InChIKeyNGDAPVJHDIPJAU-SNAWJCMRSA-N
XLogP3.42
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.42
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

N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]prop-2-enamide
CID 46590124
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26500618
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483449
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 17463565
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]prop-2-enamide
CID 98792626
3-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 4820287
methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate
CID 55781466
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
CID 9227583
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27676534

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide (CID 9483458) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide is COc1cc(CNC(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is NGDAPVJHDIPJAU-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H20ClNO6/c1-24-15-8-13(9-16(25-2)20(15)26-3)10-22-18(23)5-4-12-6-14(21)19-17(7-12)27-11-28-19/h4-9H,10-11H2,1-3H3,(H,22,23)/b5-4+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 405.83 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 9483458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).