(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

C20H15ClF2O4 — CID 47073899

IUPAC(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)ccc1OC(F)F
InChIInChI=1S/C20H15ClF2O4/c1-25-19-10-13(3-6-18(19)27-20(22)23)16(24)5-2-12-8-14-9-15(21)4-7-17(14)26-11-12/h2-10,20H,11H2,1H3/b5-2+
InChIKeyBUXJMIVUCKJDTM-GORDUTHDSA-N
MW392.79 g/mol
LogP5.16
Rot. Bonds6

About (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 47073899) has the molecular formula C20H15ClF2O4 and a molecular weight of 392.79 g/mol. Its IUPAC name is (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
PubChem CID47073899
Molecular FormulaC20H15ClF2O4
Molecular Weight392.79 g/mol
Exact Mass392.06
IUPAC Name(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)ccc1OC(F)F
InChIInChI=1S/C20H15ClF2O4/c1-25-19-10-13(3-6-18(19)27-20(22)23)16(24)5-2-12-8-14-9-15(21)4-7-17(14)26-11-12/h2-10,20H,11H2,1H3/b5-2+
InChIKeyBUXJMIVUCKJDTM-GORDUTHDSA-N
XLogP5.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.79
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9404617
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-fluorophenyl)prop-2-en-1-one
CID 46192447
6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 8538546
(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
CID 46192581
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 55443748
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308132
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 7947332
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 60593840
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (CID 47073899) is (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is COc1cc(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)ccc1OC(F)F.
What is the InChIKey of (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
The InChIKey is BUXJMIVUCKJDTM-GORDUTHDSA-N. The full InChI is InChI=1S/C20H15ClF2O4/c1-25-19-10-13(3-6-18(19)27-20(22)23)16(24)5-2-12-8-14-9-15(21)4-7-17(14)26-11-12/h2-10,20H,11H2,1H3/b5-2+.
What are the key properties of (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 392.79 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 47073899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).