3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide

C30H25Cl2NO4 — CID 4132325

IUPAC3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C30H25Cl2NO4/c1-35-29-18-21(10-16-28(29)37-20-25-26(31)8-5-9-27(25)32)11-17-30(34)33-23-12-14-24(15-13-23)36-19-22-6-3-2-4-7-22/h2-18H,19-20H2,1H3,(H,33,34)
InChIKeyATCUURBNVWOJBH-UHFFFAOYSA-N
MW534.44 g/mol
LogP7.81
Rot. Bonds10

About 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 4132325) has the molecular formula C30H25Cl2NO4 and a molecular weight of 534.44 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID4132325
Molecular FormulaC30H25Cl2NO4
Molecular Weight534.44 g/mol
Exact Mass533.12
IUPAC Name3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C30H25Cl2NO4/c1-35-29-18-21(10-16-28(29)37-20-25-26(31)8-5-9-27(25)32)11-17-30(34)33-23-12-14-24(15-13-23)36-19-22-6-3-2-4-7-22/h2-18H,19-20H2,1H3,(H,33,34)
InChIKeyATCUURBNVWOJBH-UHFFFAOYSA-N
XLogP7.81
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.44
LogP ≤ 57.81
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-(3-chloro-4-methylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 4189478
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 4132324
(E)-N-[4-(dimethylamino)phenyl]-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1190683
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 4132327
pentyl 4-[[(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]benzoate
CID 19191864
(E)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 19191846
(E)-N-(2,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188946
propyl 4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoylamino]benzoate
CID 3278216
N-(2-chloro-4,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 4611479
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977
N-(3-acetylphenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 1182771

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide (CID 4132325) is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(OCc3ccccc3)cc2)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is ATCUURBNVWOJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2NO4/c1-35-29-18-21(10-16-28(29)37-20-25-26(31)8-5-9-27(25)32)11-17-30(34)33-23-12-14-24(15-13-23)36-19-22-6-3-2-4-7-22/h2-18H,19-20H2,1H3,(H,33,34).
What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide?
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 534.44 g/mol, XLogP of 7.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4132325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).