methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate

C18H15Cl3N2O5 — CID 54127398

IUPACmethyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate
SMILESCOC=C(Oc1ccc(Cl)cc1C(=O)NNc1ccc(Cl)cc1Cl)C(=O)OC
InChIInChI=1S/C18H15Cl3N2O5/c1-26-9-16(18(25)27-2)28-15-6-4-10(19)7-12(15)17(24)23-22-14-5-3-11(20)8-13(14)21/h3-9,22H,1-2H3,(H,23,24)
InChIKeyNRYCKGCDYHZTRP-UHFFFAOYSA-N
MW445.69 g/mol
LogP4.44
Rot. Bonds7

About methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate

methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate (PubChem CID 54127398) has the molecular formula C18H15Cl3N2O5 and a molecular weight of 445.69 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate
PubChem CID54127398
Molecular FormulaC18H15Cl3N2O5
Molecular Weight445.69 g/mol
Exact Mass444.00
IUPAC Namemethyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate
SMILESCOC=C(Oc1ccc(Cl)cc1C(=O)NNc1ccc(Cl)cc1Cl)C(=O)OC
InChIInChI=1S/C18H15Cl3N2O5/c1-26-9-16(18(25)27-2)28-15-6-4-10(19)7-12(15)17(24)23-22-14-5-3-11(20)8-13(14)21/h3-9,22H,1-2H3,(H,23,24)
InChIKeyNRYCKGCDYHZTRP-UHFFFAOYSA-N
XLogP4.44
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.69
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate
CID 70194043
methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
CID 57021019
phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70194027
2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid
CID 70193651
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70193231
(E)-2-[2-(2,4-dichlorophenyl)hydrazinyl]but-2-enoic acid
CID 117063535
5-chloro-N-(2-chloro-4-hydroxyphenyl)-2-methoxybenzamide
CID 64787348
2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid
CID 70193189
4-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 29278893
methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate
CID 163608092
methyl (E)-2-(2-bromo-4-chlorophenoxy)-3-hydroxyprop-2-enoate
CID 70193187

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate (CID 54127398) is methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate is COC=C(Oc1ccc(Cl)cc1C(=O)NNc1ccc(Cl)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate?
The InChIKey is NRYCKGCDYHZTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N2O5/c1-26-9-16(18(25)27-2)28-15-6-4-10(19)7-12(15)17(24)23-22-14-5-3-11(20)8-13(14)21/h3-9,22H,1-2H3,(H,23,24).
What are the key properties of methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate?
methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate has a molecular weight of 445.69 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate is sourced from PubChem (CID 54127398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).