1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

C43H34ClO5P — CID 159908078

IUPAC1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
SMILESCCCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1.O=P1(O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C23H21ClO.C20H13O4P/c1-2-17-25-21-15-13-19(14-16-21)22(18-9-5-3-6-10-18)23(24)20-11-7-4-8-12-20;21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h3-16H,2,17H2,1H3;1-12H,(H,21,22)/b23-22+;
InChIKeyNWVDLXPJVOFOQG-PGCQSHBKSA-N
MW697.17 g/mol
LogP12.16
Rot. Bonds6

About 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (PubChem CID 159908078) has the molecular formula C43H34ClO5P and a molecular weight of 697.17 g/mol. Its IUPAC name is 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

Molecular Properties

Compound Name1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
PubChem CID159908078
Molecular FormulaC43H34ClO5P
Molecular Weight697.17 g/mol
Exact Mass696.18
IUPAC Name1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
SMILESCCCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1.O=P1(O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1
InChIInChI=1S/C23H21ClO.C20H13O4P/c1-2-17-25-21-15-13-19(14-16-21)22(18-9-5-3-6-10-18)23(24)20-11-7-4-8-12-20;21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h3-16H,2,17H2,1H3;1-12H,(H,21,22)/b23-22+;
InChIKeyNWVDLXPJVOFOQG-PGCQSHBKSA-N
XLogP12.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.17
LogP ≤ 512.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine
CID 85451941
9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine
CID 54293078
1-[(Z)-2-chloro-1,2-diphenylethenyl]-4-(5-chloropentoxy)benzene
CID 21469834
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
1-[(E)-2-chloro-1,2-diphenylethenyl]-4-(2-chloroethoxy)benzene
CID 164901767
[1-[2-(4-propoxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-propoxybenzoate
CID 158022369
aminoazanide;2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]ethylazanide;yttrium
CID 164901741
3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
CID 159690868
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol
CID 54155366
2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 71314728

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The IUPAC name of 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (CID 159908078) is 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.
What is the SMILES notation for 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The canonical SMILES for 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is CCCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1.O=P1(O)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.
What is the InChIKey of 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
The InChIKey is NWVDLXPJVOFOQG-PGCQSHBKSA-N. The full InChI is InChI=1S/C23H21ClO.C20H13O4P/c1-2-17-25-21-15-13-19(14-16-21)22(18-9-5-3-6-10-18)23(24)20-11-7-4-8-12-20;21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h3-16H,2,17H2,1H3;1-12H,(H,21,22)/b23-22+;.
What are the key properties of 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?
1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide has a molecular weight of 697.17 g/mol, XLogP of 12.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-propoxybenzene;13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is sourced from PubChem (CID 159908078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).