7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one

C30H30Cl2N4O4 — CID 58228556

IUPAC7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C30H30Cl2N4O4/c1-3-39-27-7-5-4-6-26(27)36-29(33-25-18-22(32)10-13-24(25)30(36)38)20(2)34-14-16-35(17-15-34)28(37)19-40-23-11-8-21(31)9-12-23/h4-13,18,20H,3,14-17,19H2,1-2H3
InChIKeyNCVQZQPZCOOOLV-UHFFFAOYSA-N
MW581.50 g/mol
LogP5.38
Rot. Bonds8

About 7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one

7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one (PubChem CID 58228556) has the molecular formula C30H30Cl2N4O4 and a molecular weight of 581.50 g/mol. Its IUPAC name is 7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
PubChem CID58228556
Molecular FormulaC30H30Cl2N4O4
Molecular Weight581.50 g/mol
Exact Mass580.16
IUPAC Name7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C30H30Cl2N4O4/c1-3-39-27-7-5-4-6-26(27)36-29(33-25-18-22(32)10-13-24(25)30(36)38)20(2)34-14-16-35(17-15-34)28(37)19-40-23-11-8-21(31)9-12-23/h4-13,18,20H,3,14-17,19H2,1-2H3
InChIKeyNCVQZQPZCOOOLV-UHFFFAOYSA-N
XLogP5.38
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one with MolForge

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Related Compounds

2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one
CID 143498463
3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one
CID 139292362
2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;2-(4-chlorophenoxy)-1-[4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazin-1-yl]ethanone;2-(4-chlorophenoxy)-1-[4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazin-1-yl]ethanone
CID 160740494
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 142484150
3-(2-ethoxyphenyl)-2-[1-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 11627395
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 11649790
3-(2-methoxyphenyl)-2-[1-(4-pentanoylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 58710167
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 72950890
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(1,2-dihydroxyethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 72948251
3-(2-ethoxyphenyl)-2-[1-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]quinazolin-4-one;3-(2-ethoxyphenyl)-2-[1-(4-methylpiperazin-1-yl)ethyl]quinazolin-4-one;3-(2-ethoxyphenyl)-2-(1-piperazin-1-ylethyl)quinazolin-4-one
CID 143270252
N-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-2-(4-chlorophenoxy)-N-ethylacetamide
CID 42712301
2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;(4-chlorophenyl)methyl 4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate;(4-chlorophenyl)methyl 4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazine-1-carboxylate
CID 160628968

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one?
The IUPAC name of 7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one (CID 58228556) is 7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one is CCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one?
The InChIKey is NCVQZQPZCOOOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O4/c1-3-39-27-7-5-4-6-26(27)36-29(33-25-18-22(32)10-13-24(25)30(36)38)20(2)34-14-16-35(17-15-34)28(37)19-40-23-11-8-21(31)9-12-23/h4-13,18,20H,3,14-17,19H2,1-2H3.
What are the key properties of 7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one?
7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one has a molecular weight of 581.50 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 58228556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).