(E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

C18H18ClNO3 — CID 91684969

IUPAC(E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(N)=O)cc(Cl)c1OCc1ccccc1C
InChIInChI=1S/C18H18ClNO3/c1-12-5-3-4-6-14(12)11-23-18-15(19)9-13(7-8-17(20)21)10-16(18)22-2/h3-10H,11H2,1-2H3,(H2,20,21)/b8-7+
InChIKeyGJQRSLSQQRRFTC-BQYQJAHWSA-N
MW331.80 g/mol
LogP3.73
Rot. Bonds6

About (E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide

(E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 91684969) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
PubChem CID91684969
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name(E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(N)=O)cc(Cl)c1OCc1ccccc1C
InChIInChI=1S/C18H18ClNO3/c1-12-5-3-4-6-14(12)11-23-18-15(19)9-13(7-8-17(20)21)10-16(18)22-2/h3-10H,11H2,1-2H3,(H2,20,21)/b8-7+
InChIKeyGJQRSLSQQRRFTC-BQYQJAHWSA-N
XLogP3.73
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 171137551
(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 91685378
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 91685081
(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride
CID 91685377
3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 171132356
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6069719
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91686046
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685115
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 131846327

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 91684969) is (E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is COc1cc(/C=C/C(N)=O)cc(Cl)c1OCc1ccccc1C.
What is the InChIKey of (E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
The InChIKey is GJQRSLSQQRRFTC-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-12-5-3-4-6-14(12)11-23-18-15(19)9-13(7-8-17(20)21)10-16(18)22-2/h3-10H,11H2,1-2H3,(H2,20,21)/b8-7+.
What are the key properties of (E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide?
(E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 331.80 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 91684969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).