2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid

C23H18ClNO6 — CID 70193189

IUPAC2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid
SMILESCOC=C(Oc1ccc(Cl)cc1C(=O)Nc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C23H18ClNO6/c1-29-14-21(23(27)28)31-20-11-10-15(24)12-19(20)22(26)25-16-6-5-9-18(13-16)30-17-7-3-2-4-8-17/h2-14H,1H3,(H,25,26)(H,27,28)
InChIKeyNYZXATZLRQAAPT-UHFFFAOYSA-N
MW439.85 g/mol
LogP5.34
Rot. Bonds8

About 2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid

2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid (PubChem CID 70193189) has the molecular formula C23H18ClNO6 and a molecular weight of 439.85 g/mol. Its IUPAC name is 2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid
PubChem CID70193189
Molecular FormulaC23H18ClNO6
Molecular Weight439.85 g/mol
Exact Mass439.08
IUPAC Name2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid
SMILESCOC=C(Oc1ccc(Cl)cc1C(=O)Nc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C23H18ClNO6/c1-29-14-21(23(27)28)31-20-11-10-15(24)12-19(20)22(26)25-16-6-5-9-18(13-16)30-17-7-3-2-4-8-17/h2-14H,1H3,(H,25,26)(H,27,28)
InChIKeyNYZXATZLRQAAPT-UHFFFAOYSA-N
XLogP5.34
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-[(3,5-difluorophenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid
CID 70193651
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] N-phenylcarbamate
CID 127028067
5-chloro-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-2-methoxybenzamide
CID 39045106
N-(3-acetamidophenyl)-2-phenoxybenzamide
CID 3402859
5-chloro-2-hydroxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 70853824
2-chloro-N-(3-chlorophenyl)-3-methoxybenzamide
CID 45051393
1-methoxy-1-methyl-3-(3-phenoxyphenyl)urea
CID 13424071
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] acetate
CID 35214415
5-chloro-N-[3-(1-hydroxyethyl)phenyl]-2-methoxybenzamide
CID 11841436
N-[3-(aminomethyl)phenyl]-5-chloro-2-methoxybenzamide
CID 63254170
4-chloro-2-ethoxy-N-(3-methoxyphenyl)benzamide
CID 17362963
phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70194027

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid?
The IUPAC name of 2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid (CID 70193189) is 2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid.
What is the SMILES notation for 2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid?
The canonical SMILES for 2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid is COC=C(Oc1ccc(Cl)cc1C(=O)Nc1cccc(Oc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid?
The InChIKey is NYZXATZLRQAAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO6/c1-29-14-21(23(27)28)31-20-11-10-15(24)12-19(20)22(26)25-16-6-5-9-18(13-16)30-17-7-3-2-4-8-17/h2-14H,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid?
2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid has a molecular weight of 439.85 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(3-phenoxyphenyl)carbamoyl]phenoxy]-3-methoxyprop-2-enoic acid is sourced from PubChem (CID 70193189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).