4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid

C27H16Cl4N2O5 — CID 19072682

IUPAC4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid
SMILESO=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cc(Cl)c(Oc2ccc(C(=O)O)cc2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C27H16Cl4N2O5/c28-18-7-4-8-19(29)23(18)25(34)33-27(37)32-16-12-20(30)24(21(31)13-16)38-22-10-9-15(26(35)36)11-17(22)14-5-2-1-3-6-14/h1-13H,(H,35,36)(H2,32,33,34,37)
InChIKeyDXRFNPSZOIYANY-UHFFFAOYSA-N
MW590.25 g/mol
LogP8.42
Rot. Bonds6

About 4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid

4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid (PubChem CID 19072682) has the molecular formula C27H16Cl4N2O5 and a molecular weight of 590.25 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid.

Molecular Properties

Compound Name4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid
PubChem CID19072682
Molecular FormulaC27H16Cl4N2O5
Molecular Weight590.25 g/mol
Exact Mass587.98
IUPAC Name4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid
SMILESO=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cc(Cl)c(Oc2ccc(C(=O)O)cc2-c2ccccc2)c(Cl)c1
InChIInChI=1S/C27H16Cl4N2O5/c28-18-7-4-8-19(29)23(18)25(34)33-27(37)32-16-12-20(30)24(21(31)13-16)38-22-10-9-15(26(35)36)11-17(22)14-5-2-1-3-6-14/h1-13H,(H,35,36)(H2,32,33,34,37)
InChIKeyDXRFNPSZOIYANY-UHFFFAOYSA-N
XLogP8.42
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.25
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,6-dichlorophenoxy)-3-phenylbenzoic acid
CID 57232035
N-[[3,5-dichloro-4-(2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 70402586
N-[[3,5-dichloro-4-(4-nitro-2-phenylphenoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CID 19072689
2,4-dichloro-N-[[3,5-dichloro-4-(4-chloronaphthalen-1-yl)oxyphenyl]carbamoyl]pyridine-3-carboxamide
CID 19073020
2,6-dichloro-N-[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]benzamide
CID 141292043
2-chloro-N-[[3,5-dichloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzamide
CID 19073039
2-chloro-N-[(3-chloro-4-phenylphenyl)carbamoyl]benzamide
CID 134092649
2,6-dichloro-N-[(6-phenyl-3-pyridinyl)carbamoyl]benzamide
CID 13242737
2,6-dichloro-N-[(4-naphthalen-1-yloxyphenyl)carbamoyl]benzamide
CID 23455386
[4-[(2-chlorobenzoyl)carbamoylamino]-2-phenylphenyl] benzenesulfonate
CID 134107386
N-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-2,6-difluorobenzamide
CID 54288472
2,6-dichloro-N-[[6-[2-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912773

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid?
The IUPAC name of 4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid (CID 19072682) is 4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid.
What is the SMILES notation for 4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid?
The canonical SMILES for 4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid is O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1cc(Cl)c(Oc2ccc(C(=O)O)cc2-c2ccccc2)c(Cl)c1.
What is the InChIKey of 4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid?
The InChIKey is DXRFNPSZOIYANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl4N2O5/c28-18-7-4-8-19(29)23(18)25(34)33-27(37)32-16-12-20(30)24(21(31)13-16)38-22-10-9-15(26(35)36)11-17(22)14-5-2-1-3-6-14/h1-13H,(H,35,36)(H2,32,33,34,37).
What are the key properties of 4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid?
4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid has a molecular weight of 590.25 g/mol, XLogP of 8.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-[(2,6-dichlorobenzoyl)carbamoylamino]phenoxy]-3-phenylbenzoic acid is sourced from PubChem (CID 19072682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).