(6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C21H15BrF2O4 — CID 4237289

IUPAC(6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2ccc3cc(Br)ccc3c2)ccc1OC(F)F
InChIInChI=1S/C21H15BrF2O4/c1-26-19-10-13(2-8-18(19)28-21(23)24)3-9-20(25)27-17-7-5-14-11-16(22)6-4-15(14)12-17/h2-12,21H,1H3
InChIKeyWXACYESWJNMTLP-UHFFFAOYSA-N
MW449.25 g/mol
LogP5.83
Rot. Bonds6

About (6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

(6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 4237289) has the molecular formula C21H15BrF2O4 and a molecular weight of 449.25 g/mol. Its IUPAC name is (6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name(6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID4237289
Molecular FormulaC21H15BrF2O4
Molecular Weight449.25 g/mol
Exact Mass448.01
IUPAC Name(6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)Oc2ccc3cc(Br)ccc3c2)ccc1OC(F)F
InChIInChI=1S/C21H15BrF2O4/c1-26-19-10-13(2-8-18(19)28-21(23)24)3-9-20(25)27-17-7-5-14-11-16(22)6-4-15(14)12-17/h2-12,21H,1H3
InChIKeyWXACYESWJNMTLP-UHFFFAOYSA-N
XLogP5.83
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.25
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 7947332
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(3,4-dimethylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207772
(E)-N-(4-bromo-2-fluorophenyl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16552810
(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198966
(4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221660
(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one
CID 8832725
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
(4-propylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207775
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 7961050

Frequently Asked Questions

What is the IUPAC name of (6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of (6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 4237289) is (6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for (6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for (6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)Oc2ccc3cc(Br)ccc3c2)ccc1OC(F)F.
What is the InChIKey of (6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is WXACYESWJNMTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2O4/c1-26-19-10-13(2-8-18(19)28-21(23)24)3-9-20(25)27-17-7-5-14-11-16(22)6-4-15(14)12-17/h2-12,21H,1H3.
What are the key properties of (6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
(6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 449.25 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 4237289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).