(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

C17H14FNO4 — CID 9042657

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C17H14FNO4/c1-21-14-5-2-11(8-13(14)18)3-7-17(20)19-12-4-6-15-16(9-12)23-10-22-15/h2-9H,10H2,1H3,(H,19,20)/b7-3+
InChIKeyYEKYGSLKEWOUSO-XVNBXDOJSA-N
MW315.30 g/mol
LogP3.21
Rot. Bonds4

About (E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (PubChem CID 9042657) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
PubChem CID9042657
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1F
InChIInChI=1S/C17H14FNO4/c1-21-14-5-2-11(8-13(14)18)3-7-17(20)19-12-4-6-15-16(9-12)23-10-22-15/h2-9H,10H2,1H3,(H,19,20)/b7-3+
InChIKeyYEKYGSLKEWOUSO-XVNBXDOJSA-N
XLogP3.21
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433192
3-(3,4-difluorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 90914729
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 4263710
(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 1122694
(E)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 46554991
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 3922353
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-chloro-4-(difluoromethoxy)phenyl]prop-2-enamide
CID 7943114
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
3-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]benzamide
CID 73391551
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide (CID 9042657) is (E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCO3)cc1F.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
The InChIKey is YEKYGSLKEWOUSO-XVNBXDOJSA-N. The full InChI is InChI=1S/C17H14FNO4/c1-21-14-5-2-11(8-13(14)18)3-7-17(20)19-12-4-6-15-16(9-12)23-10-22-15/h2-9H,10H2,1H3,(H,19,20)/b7-3+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide has a molecular weight of 315.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 9042657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).