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

C22H18F2O4 — CID 7947332

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
SMILESCOc1ccc2cc(C(=O)/C=C/c3ccc(OC(F)F)c(OC)c3)ccc2c1
InChIInChI=1S/C22H18F2O4/c1-26-18-8-7-15-12-17(6-5-16(15)13-18)19(25)9-3-14-4-10-20(28-22(23)24)21(11-14)27-2/h3-13,22H,1-2H3/b9-3+
InChIKeyRBARDIBXBUCEOV-YCRREMRBSA-N
MW384.38 g/mol
LogP5.35
Rot. Bonds7

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

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one (PubChem CID 7947332) has the molecular formula C22H18F2O4 and a molecular weight of 384.38 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
PubChem CID7947332
Molecular FormulaC22H18F2O4
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
SMILESCOc1ccc2cc(C(=O)/C=C/c3ccc(OC(F)F)c(OC)c3)ccc2c1
InChIInChI=1S/C22H18F2O4/c1-26-18-8-7-15-12-17(6-5-16(15)13-18)19(25)9-3-14-4-10-20(28-22(23)24)21(11-14)27-2/h3-13,22H,1-2H3/b9-3+
InChIKeyRBARDIBXBUCEOV-YCRREMRBSA-N
XLogP5.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.38
LogP ≤ 55.35
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

3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555481
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6212815
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
1-(4-chloro-3-nitrophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 4215893
(6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4237289
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7514946
6-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]-4H-1,4-benzoxazin-3-one
CID 8538546
(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19542985
(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one
CID 8832725

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one (CID 7947332) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one is COc1ccc2cc(C(=O)/C=C/c3ccc(OC(F)F)c(OC)c3)ccc2c1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
The InChIKey is RBARDIBXBUCEOV-YCRREMRBSA-N. The full InChI is InChI=1S/C22H18F2O4/c1-26-18-8-7-15-12-17(6-5-16(15)13-18)19(25)9-3-14-4-10-20(28-22(23)24)21(11-14)27-2/h3-13,22H,1-2H3/b9-3+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one has a molecular weight of 384.38 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 7947332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).