(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride

C21H16Cl2O3 — CID 91685377

IUPAC(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride
SMILESCOc1cc(/C=C/C(=O)Cl)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C21H16Cl2O3/c1-25-19-12-14(9-10-20(23)24)11-18(22)21(19)26-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3/b10-9+
InChIKeyNIFFRKHLNAKLLZ-MDZDMXLPSA-N
MW387.26 g/mol
LogP5.86
Rot. Bonds6

About (E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride

(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride (PubChem CID 91685377) has the molecular formula C21H16Cl2O3 and a molecular weight of 387.26 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride
PubChem CID91685377
Molecular FormulaC21H16Cl2O3
Molecular Weight387.26 g/mol
Exact Mass386.05
IUPAC Name(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride
SMILESCOc1cc(/C=C/C(=O)Cl)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C21H16Cl2O3/c1-25-19-12-14(9-10-20(23)24)11-18(22)21(19)26-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3/b10-9+
InChIKeyNIFFRKHLNAKLLZ-MDZDMXLPSA-N
XLogP5.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.26
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 91685378
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 171137551
(E)-3-[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 91684969
3-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 3277836
(E)-3-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 6069719
5-[(E)-2-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]ethenyl]-1,3,4-oxadiazol-2-amine
CID 91685384
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065
(2-methoxyphenyl)methyl (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7683979
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378589
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126318209

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride (CID 91685377) is (E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride is COc1cc(/C=C/C(=O)Cl)cc(Cl)c1OCc1cccc2ccccc12.
What is the InChIKey of (E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride?
The InChIKey is NIFFRKHLNAKLLZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H16Cl2O3/c1-25-19-12-14(9-10-20(23)24)11-18(22)21(19)26-13-16-7-4-6-15-5-2-3-8-17(15)16/h2-12H,13H2,1H3/b10-9+.
What are the key properties of (E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride?
(E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride has a molecular weight of 387.26 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoyl chloride is sourced from PubChem (CID 91685377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).