2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione

C25H18ClNO4 — CID 148898004

IUPAC2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
SMILESO=C(Cc1ccc(O)cc1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18ClNO4/c26-22-23(25(31)20-4-2-1-3-19(20)24(22)30)27-14-16-5-9-17(10-6-16)21(29)13-15-7-11-18(28)12-8-15/h1-12,27-28H,13-14H2
InChIKeyPGFWNFUAGPUZHL-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.44
Rot. Bonds6

About 2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione

2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione (PubChem CID 148898004) has the molecular formula C25H18ClNO4 and a molecular weight of 431.88 g/mol. Its IUPAC name is 2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
PubChem CID148898004
Molecular FormulaC25H18ClNO4
Molecular Weight431.88 g/mol
Exact Mass431.09
IUPAC Name2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
SMILESO=C(Cc1ccc(O)cc1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18ClNO4/c26-22-23(25(31)20-4-2-1-3-19(20)24(22)30)27-14-16-5-9-17(10-6-16)21(29)13-15-7-11-18(28)12-8-15/h1-12,27-28H,13-14H2
InChIKeyPGFWNFUAGPUZHL-UHFFFAOYSA-N
XLogP4.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[[4-(2-pyridin-3-ylacetyl)phenyl]methylamino]naphthalene-1,4-dione
CID 159017337
2-chloro-3-[[4-[2-(1H-indol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 147193150
2-chloro-3-[[4-[2-(1H-indazol-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 148721786
2-chloro-3-[[4-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 161136746
2-chloro-3-[[4-[2-(3-nitro-4-pyridinyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione
CID 157396744
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 126485522
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-quinolin-5-ylbenzamide
CID 126485549
4-[[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]methyl]-N-(1H-indazol-6-yl)benzamide
CID 126485536
2-[4-(4-hydroxyphenyl)phenyl]-1-phenylethanone
CID 82541267
1-[4-[2-(4-hydroxyphenyl)acetyl]phenyl]propan-2-one
CID 141057255
CID 163742347
CID 163742347
2-chloro-3-[4-[[4-[(3-chloro-1,4-dioxonaphthalen-2-yl)amino]phenyl]methyl]anilino]naphthalene-1,4-dione
CID 2268961

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The IUPAC name of 2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione (CID 148898004) is 2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione is O=C(Cc1ccc(O)cc1)c1ccc(CNC2=C(Cl)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
The InChIKey is PGFWNFUAGPUZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO4/c26-22-23(25(31)20-4-2-1-3-19(20)24(22)30)27-14-16-5-9-17(10-6-16)21(29)13-15-7-11-18(28)12-8-15/h1-12,27-28H,13-14H2.
What are the key properties of 2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione?
2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione has a molecular weight of 431.88 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[4-[2-(4-hydroxyphenyl)acetyl]phenyl]methylamino]naphthalene-1,4-dione is sourced from PubChem (CID 148898004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).