(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate

C18H17ClO4 — CID 720791

IUPAC(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2ccc(Cl)cc2C)cc1OC
InChIInChI=1S/C18H17ClO4/c1-12-10-14(19)6-8-15(12)23-18(20)9-5-13-4-7-16(21-2)17(11-13)22-3/h4-11H,1-3H3
InChIKeyTXHKVLNNWPXKFS-UHFFFAOYSA-N
MW332.78 g/mol
LogP4.28
Rot. Bonds5

About (4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate

(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 720791) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID720791
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)Oc2ccc(Cl)cc2C)cc1OC
InChIInChI=1S/C18H17ClO4/c1-12-10-14(19)6-8-15(12)23-18(20)9-5-13-4-7-16(21-2)17(11-13)22-3/h4-11H,1-3H3
InChIKeyTXHKVLNNWPXKFS-UHFFFAOYSA-N
XLogP4.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 54.28
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

[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
(4-benzoyl-2-methylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184968
(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731144
(4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3307502
(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
(4-chloro-2-methylphenyl) (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19172642
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6240142
(3-chlorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668773
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 720791) is (4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)Oc2ccc(Cl)cc2C)cc1OC.
What is the InChIKey of (4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is TXHKVLNNWPXKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO4/c1-12-10-14(19)6-8-15(12)23-18(20)9-5-13-4-7-16(21-2)17(11-13)22-3/h4-11H,1-3H3.
What are the key properties of (4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate?
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 332.78 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 720791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).